Details of the Drug

General Information of Drug (ID: DMJW8NV)

Drug Name
SQ-14603
Synonyms
2-Benzyl-3-mercaptopropanoic acid; SQ-14603; CHEMBL58957; 2-benzyl-3-sulfanylpropanoic acid; 69734-01-6; SQ 14,603; Benzenepropanoic acid, alpha-(mercaptomethyl)-; AC1Q5S0H; AC1L4Y1D; SCHEMBL1559014; CTK2F3831; ZUEBVBPVXLQMQR-UHFFFAOYSA-N; 2-Benzyl-3-mercapto-propionic acid; BDBM50109593; AKOS022645473; 2-mercaptomethyl-3-phenylpropionic acid; 2-Mercaptomethyl-3-phenyl-propionic acid; 81110-55-6; 3-Phenyl-2-(mercaptomethyl)propionic acid; Benzenepropanoic acid, alpha-(mercaptomethyl)-, (+-)-
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) 196.27
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C10H12O2S
IUPAC Name
2-benzyl-3-sulfanylpropanoic acid
Canonical SMILES
C1=CC=C(C=C1)CC(CS)C(=O)O
InChI
InChI=1S/C10H12O2S/c11-10(12)9(7-13)6-8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H,11,12)
InChIKey
ZUEBVBPVXLQMQR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
194327
ChEBI ID
CHEMBL58957
CAS Number
69734-01-6
TTD ID
D07CVG
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Carboxypeptidase A1 (CPA1) TT3LJ6G CBPA1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Discovery of potent & selective inhibitors of activated thrombin-activatable fibrinolysis inhibitor for the treatment of thrombosis. J Med Chem. 2007 Nov 29;50(24):6095-103.