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]
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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
CAS Number: 69734-01-6
TTD ID: D07CVG

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.