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SAFit2 , CAS No.1643125-33-0, Inhibitor of FKBP prolyl isomerase 5

COA COA
In stock
Item Number
S613396
Grouped product items
SKU Size
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S613396-5mg
5mg
Available within 8-12 weeks(?)
Production requires sourcing of materials. We appreciate your patience and understanding.
$1,334.90
S613396-25mg
25mg
Available within 8-12 weeks(?)
Production requires sourcing of materials. We appreciate your patience and understanding.
$2,001.90
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View related series
Atg and Atg-related Protein (135) FKBP prolyl isomerase 5 Inhibitor (4) Intrinsic Pathway (690) Unfolded Protein Response (214)

Basic Description

Synonyms (1R)-3-(3,4-dimethoxyphenyl)-1-{3-[2-(morpholin-4-yl)ethoxy]phenyl}propyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate | 1643125-33-0 | HY-102080 | A17104 | MS-31483 | compound 2 [PMID: 25436518] | SAFit2 | AKOS04074
Specifications & Purity Moligand™
Grade Moligand™
Action Type INHIBITOR
Mechanism of action Inhibitor of FKBP prolyl isomerase 5

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
Superclass Phenylpropanoids and polyketides
Class Linear 1,3-diarylpropanoids
Subclass Not available
Intermediate Tree Nodes Not available
Direct Parent Linear 1,3-diarylpropanoids
Alternative Parents Alpha amino acid esters  Phenylacetamides  Benzyloxycarbonyls  Dimethoxybenzenes  Piperidinecarboxylic acids  N-acylpiperidines  Phenoxy compounds  Anisoles  Alkyl aryl ethers  Morpholines  Tertiary carboxylic acid amides  Trialkylamines  Carboxylic acid esters  Oxacyclic compounds  Monocarboxylic acids and derivatives  Azacyclic compounds  Dialkyl ethers  Hydrocarbon derivatives  Carbonyl compounds  Organic oxides  
Molecular Framework Aromatic heteromonocyclic compounds
Substituents Linear 1,3-diarylpropanoid - Alpha-amino acid ester - Phenylacetamide - Alpha-amino acid or derivatives - Dimethoxybenzene - O-dimethoxybenzene - Benzyloxycarbonyl - Piperidinecarboxylic acid - N-acyl-piperidine - Anisole - Phenoxy compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - Morpholine - Benzenoid - Oxazinane - Piperidine - Monocyclic benzene moiety - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Carboxylic acid ester - Tertiary aliphatic amine - Tertiary amine - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Carboxylic acid derivative - Azacycle - Oxacycle - Organoheterocyclic compound - Organic oxide - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Amine - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
Description This compound belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together.
External Descriptors Not available

Associated Targets(Human)

FKBP5 Tchem Peptidyl-prolyl cis-trans isomerase FKBP5 (2 Activities)
Activity Type Activity Value -log(M) Mechanism of Action Activity Reference Publications (PubMed IDs)
ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
DRD2 Tclin Dopamine D2 receptor (23596 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
FKBP1A Tclin FK506-binding protein 1A (1014 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
DRD1 Tclin Dopamine D1 receptor (9720 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
DRD4 Tchem Dopamine D4 receptor (7907 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
SLC6A2 Tclin Norepinephrine transporter (10102 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
HRH2 Tclin Histamine H2 receptor (5428 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
ADRA1D Tclin Alpha-1d adrenergic receptor (4171 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
HTR1D Tclin Serotonin 1d (5-HT1d) receptor (2897 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
HTR1B Tclin Serotonin 1b (5-HT1b) receptor (2801 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
SLC6A4 Tclin Serotonin transporter (12625 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
HRH1 Tclin Histamine H1 receptor (7573 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
ADRA1B Tclin Alpha-1b adrenergic receptor (2912 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
OPRM1 Tclin Mu opioid receptor (19785 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
DRD3 Tclin Dopamine D3 receptor (14368 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
OPRD1 Tclin Delta opioid receptor (15096 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
OPRK1 Tclin Kappa opioid receptor (16155 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
HTR3A Tclin Serotonin 3a (5-HT3a) receptor (3366 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
SLC6A3 Tclin Dopamine transporter (10535 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CHRM4 Tclin Muscarinic acetylcholine receptor M4 (6041 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CHRM5 Tclin Muscarinic acetylcholine receptor M5 (4677 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
ADRA2B Tclin Alpha-2b adrenergic receptor (4412 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
ADRA2C Tclin Alpha-2c adrenergic receptor (4876 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CHRM3 Tclin Muscarinic acetylcholine receptor M3 (7750 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
DRD5 Tchem Dopamine D5 receptor (1597 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
ADRB3 Tclin Beta-3 adrenergic receptor (5850 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
FKBP1B Tchem FK506-binding protein 1B (45 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
HRH3 Tclin Histamine H3 receptor (10389 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CSNK1D Tchem Casein kinase I delta (4546 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
HTR1E Tchem Serotonin 1e (5-HT1e) receptor (696 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
HTR5A Tchem Serotonin 5a (5-HT5a) receptor (1433 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
HTR6 Tchem Serotonin 6 (5-HT6) receptor (9749 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
FKBP4 Tchem FK506 binding protein 4 (257 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
FKBP3 Tbio FK506 binding protein 3 (3 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
U2OS (164939 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
FKBP5 Tchem Peptidyl-prolyl cis-trans isomerase FKBP5 (259 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Associated Targets(non-human)

Htr7 Serotonin 7 (5-HT7) receptor (19 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Sigmar1 Sigma opioid receptor (160 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Hrh4 Histamine H4 receptor (388 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Mapk1 MAP kinase ERK2 (650 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Gabrp GABA-A receptor; anion channel (5731 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Tmem97 Sigma intracellular receptor 2 (922 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Mechanisms of Action

Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References

Names and Identifiers

IUPAC Name [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
INCHI InChI=1S/C46H62N2O10/c1-51-39-20-18-32(28-40(39)52-2)17-19-38(34-14-11-15-36(29-34)57-27-24-47-22-25-56-26-23-47)58-46(50)37-16-9-10-21-48(37)45(49)43(33-12-7-6-8-13-33)35-30-41(53-3)44(55-5)42(31-35)54-4/h11,14-15,18,20,28-31,33,37-38,43H,6-10,12-13,16-17,19,21-27H2,1-5H3/t37-,38+,43-/m0/s1
InChIKey ZDBWLRLGUBSLPG-FDHYQTMZSA-N
Smiles COc1cc(CC[C@H](c2cccc(c2)OCCN2CCOCC2)OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(c(c2)OC)OC)C2CCCCC2)ccc1OC
Isomeric SMILES COC1=C(C=C(C=C1)CC[C@H](C2=CC(=CC=C2)OCCN3CCOCC3)OC(=O)[C@@H]4CCCCN4C(=O)[C@@H](C5CCCCC5)C6=CC(=C(C(=C6)OC)OC)OC)OC
PubChem CID 86277887

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:

Chemical and Physical Properties

Molecular Weight 803.000 g/mol
XLogP3 8.200
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 11
Rotatable Bond Count 19
Exact Mass 802.44 Da
Monoisotopic Mass 802.44 Da
Topological Polar Surface Area 114.000 Ų
Heavy Atom Count 58
Formal Charge 0
Complexity 1200.000
Isotope Atom Count 0
Defined Atom Stereocenter Count 3
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
The total count of all stereochemical bonds 0
Covalently-Bonded Unit Count 1

Solution Calculators

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