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Temocapril - 10mM in DMSO, high purity , CAS No.111902-57-9

COA COA
In stock
Item Number
T420634
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T420634-1ml
1ml
Available within 4-8 weeks(?)
Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!
$172.90
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ACE Inhibitors

View related series
Amino Acid/Protein Metabolism (1836) Compound libraries (12325)

Basic Description

Synonyms Temocapril | 111902-57-9 | 2-((2S,6R)-6-(((S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl)amino)-5-oxo-2-(thiophen-2-yl)-1,4-thiazepan-4-yl)acetic acid | 2-[(2S,6R)-6-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid | 18I
Specifications & Purity Moligand™, 10mM in DMSO
Biochemical and Physiological Mechanisms Temocapril (CS-622) is a long-acting angiotensin-converting enzyme (ACE) inhibitor, used for the treatment of hypertension.
Storage Temp Store at -80°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Grade Moligand™
Product Description

Information

Temocapril Temocapril (CS-622) is a long-acting angiotensin-converting enzyme (ACE) inhibitor, used for the treatment of hypertension.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
Superclass Organic acids and derivatives
Class Carboxylic acids and derivatives
Subclass Amino acids, peptides, and analogues
Intermediate Tree Nodes Peptides
Direct Parent Dipeptides
Alternative Parents Alpha amino acid esters  Aralkylamines  Fatty acid esters  Dicarboxylic acids and derivatives  Benzene and substituted derivatives  Thiophenes  Tertiary carboxylic acid amides  Heteroaromatic compounds  Amino acids  Lactams  Carboxylic acid esters  Azacyclic compounds  Dialkylthioethers  Dialkylamines  Carboxylic acids  Organic oxides  Carbonyl compounds  Hydrocarbon derivatives  Organopnictogen compounds  
Molecular Framework Aromatic heteromonocyclic compounds
Substituents Alpha-dipeptide - Alpha-amino acid ester - Alpha-amino acid or derivatives - Fatty acid ester - Aralkylamine - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Fatty acyl - Benzenoid - Tertiary carboxylic acid amide - Heteroaromatic compound - Thiophene - Amino acid or derivatives - Carboxamide group - Carboxylic acid ester - Amino acid - Lactam - Secondary amine - Dialkylthioether - Organoheterocyclic compound - Azacycle - Thioether - Carboxylic acid - Secondary aliphatic amine - Organooxygen compound - Organic oxide - Amine - Organic oxygen compound - Carbonyl group - Organopnictogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
Description This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
External Descriptors Not available

Product Properties

ALogP 0.405
HBD Count 1
Rotatable Bond 11

Associated Targets(Human)

F2 Tclin Thrombin (11687 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
ESR1 Tclin Estrogen receptor alpha (17718 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
PGR Tclin Progesterone receptor (8562 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
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
AR Tclin Androgen Receptor (11781 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
GABRA1 Tclin GABA receptor alpha-1 subunit (399 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
MAOA Tclin Monoamine oxidase A (11911 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
ACHE Tclin Acetylcholinesterase (18204 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
PTGS1 Tclin Cyclooxygenase-1 (9233 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
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
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
SLC6A3 Tclin Dopamine transporter (10535 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
KCNH2 Tclin HERG (29587 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
PDE3A Tclin Phosphodiesterase 3A (3309 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
TBXA2R Tclin Thromboxane A2 receptor (5717 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
PDE4A Tclin Phosphodiesterase 4A (1943 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
ADORA3 Tchem Adenosine A3 receptor (15931 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
SLC15A1 Tchem Oligopeptide transporter small intestine isoform (922 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CES1 Tchem Acyl coenzyme A:cholesterol acyltransferase (1029 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Liver microsomes (16955 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Associated Targets(non-human)

Abcb1b P-glycoprotein 1 (174 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Hdac6 Histone deacetylase 6 (222 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Jejunum (38 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 2-[(2S,6R)-6-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid
INCHI InChI=1S/C23H28N2O5S2/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27)/t17-,18-,20-/m0/s1
InChIKey FIQOFIRCTOWDOW-BJLQDIEVSA-N
Smiles CCOC(=O)C(CCC1=CC=CC=C1)NC2CSC(CN(C2=O)CC(=O)O)C3=CC=CS3
Isomeric SMILES CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CS[C@@H](CN(C2=O)CC(=O)O)C3=CC=CS3
PubChem CID 443874
Molecular Weight 476.61

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

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

Chemical and Physical Properties

DMSO(mg / mL) Max Solubility 95
DMSO(mM) Max Solubility 199.324395207822
Water(mg / mL) Max Solubility ＜1
Molecular Weight 476.600 g/mol
XLogP3 1.000
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 8
Rotatable Bond Count 11
Exact Mass 476.144 Da
Monoisotopic Mass 476.144 Da
Topological Polar Surface Area 149.000 Ų
Heavy Atom Count 32
Formal Charge 0
Complexity 644.000
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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