Details of the Drug

General Information of Drug (ID: DMQB9SC)

Drug Name
2-(3-aminophenyl)-3-mercaptopropanoic acid
Synonyms 2-(3-aminophenyl)-3-mercaptopropanoic acid; CHEMBL246595; 607832-91-7; SCHEMBL2352530; BDBM50201431
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 197.26
Logarithm of the Partition Coefficient (xlogp) 1
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C9H11NO2S
IUPAC Name
2-(3-aminophenyl)-3-sulfanylpropanoic acid
Canonical SMILES
C1=CC(=CC(=C1)N)C(CS)C(=O)O
InChI
InChI=1S/C9H11NO2S/c10-7-3-1-2-6(4-7)8(5-13)9(11)12/h1-4,8,13H,5,10H2,(H,11,12)
InChIKey
WOYCAJIRNXWVLG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10214451
TTD ID
D0R2PW

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Carboxypeptidase B2 (CPB2) TTP18AY CBPB2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 3-Mercaptopropionic acids as efficacious inhibitors of activated thrombin activatable fibrinolysis inhibitor (TAFIa). Bioorg Med Chem Lett. 2007 Mar 1;17(5):1349-54.