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Aldumastat , ADAMTS5 inhibitor, CAS No.1957278-93-1, ADAMTS5 inhibitor

COA COA
In stock
Item Number
A671321
Grouped product items
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A671321-1mg
1mg
Available within 8-12 weeks(?)
Production requires sourcing of materials. We appreciate your patience and understanding.
$999.90
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View related series
Amino Acid/Protein Metabolism (1836)

Basic Description

Synonyms Aldumastat | GTPL12778 | (S)-5-cyclopropyl-5-(3-((S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl)-3-oxopropyl)imidazolidine-2,4-dione | S201086 | (5S)-5-Cyclopropyl-5-(3-[(3s)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl)imidazolidine-2,4-
Action Type INHIBITOR
Mechanism of action ADAMTS5 inhibitor

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
Superclass Organoheterocyclic compounds
Class Diazinanes
Subclass Piperazines
Intermediate Tree Nodes Not available
Direct Parent Phenylpiperazines
Alternative Parents N-arylpiperazines  Alpha amino acids and derivatives  Dialkylarylamines  Aniline and substituted anilines  5-monosubstituted hydantoins  N-acyl ureas  Fluorobenzenes  Aryl fluorides  Tertiary carboxylic acid amides  Dicarboximides  Azacyclic compounds  Organopnictogen compounds  Organofluorides  Organic oxides  Hydrocarbon derivatives  Carbonyl compounds  
Molecular Framework Aromatic heteromonocyclic compounds
Substituents N-arylpiperazine - Phenylpiperazine - Hydantoin - Alpha-amino acid or derivatives - Aniline or substituted anilines - Dialkylarylamine - 5-monosubstituted hydantoin - Tertiary aliphatic/aromatic amine - Ureide - N-acyl urea - Halobenzene - Fluorobenzene - Benzenoid - Imidazolidinone - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Tertiary carboxylic acid amide - Imidazolidine - Dicarboximide - Urea - Tertiary amine - Carbonic acid derivative - Carboxamide group - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Amine - Aromatic heteromonocyclic compound
Description This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
External Descriptors Not available

Product Properties

ALogP 1.6

Associated Targets(Human)

ADAMTS4 Tchem A disintegrin and metalloproteinase with thrombospondin motifs 4 (1 Activities)
Activity Type Activity Value -log(M) Mechanism of Action Activity Reference Publications (PubMed IDs)
ADAMTS5 Tchem A disintegrin and metalloproteinase with thrombospondin motifs 5 (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
EGFR Tclin Epidermal growth factor receptor erbB1 (33727 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
MAPK14 Tchem MAP kinase p38 alpha (12866 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
FGFR1 Tclin Fibroblast growth factor receptor 1 (9149 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
MMP14 Tchem Matrix metalloproteinase 14 (1592 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
MAP2K1 Tclin Dual specificity mitogen-activated protein kinase kinase 1 (4127 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
PRKCA Tchem Protein kinase C alpha (5923 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
LYN Tclin Tyrosine-protein kinase Lyn (4251 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CDK1 Tchem Cyclin-dependent kinase 1 (3927 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CAMK2A Tchem CaM kinase II alpha (1938 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
AKT1 Tchem Serine/threonine-protein kinase AKT (9192 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
ADAMTS4 Tchem ADAMTS4 (425 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
ADAMTS5 Tchem ADAMTS5 (711 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
NTRK2 Tclin Neurotrophic tyrosine kinase receptor type 2 (3279 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
ADAMTS1 Tchem ADAMTS1 (32 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
RAF1 Tclin Serine/threonine-protein kinase RAF and Dual specificity mitogen-activated protein kinase kinase 1 (Raf/MEK) (160 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
ADAMTS13 Tbio A disintegrin and metalloproteinase with thrombospondin motifs 13 (4 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Associated Targets(non-human)

Adam17 ADAM17 (14 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Mmp2 Matrix metalloproteinase-2 (12 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 (5S)-5-cyclopropyl-5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
INCHI InChI=1S/C20H24F2N4O3/c1-12-11-25(6-7-26(12)16-9-14(21)8-15(22)10-16)17(27)4-5-20(13-2-3-13)18(28)23-19(29)24-20/h8-10,12-13H,2-7,11H2,1H3,(H2,23,24,28,29)/t12-,20-/m0/s1
InChIKey CMLVKUWQFZQPPS-YUNKPMOVSA-N
Smiles CC1CN(CCN1C2=CC(=CC(=C2)F)F)C(=O)CCC3(C(=O)NC(=O)N3)C4CC4
Isomeric SMILES C[C@H]1CN(CCN1C2=CC(=CC(=C2)F)F)C(=O)CC[C@@]3(C(=O)NC(=O)N3)C4CC4
PubChem CID 121448788
Molecular Weight 406.4

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

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

Chemical and Physical Properties

Molecular Weight 406.400 g/mol
XLogP3 1.600
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 6
Rotatable Bond Count 5
Exact Mass 406.182 Da
Monoisotopic Mass 406.182 Da
Topological Polar Surface Area 81.800 Ų
Heavy Atom Count 29
Formal Charge 0
Complexity 679.000
Isotope Atom Count 0
Defined Atom Stereocenter Count 2
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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