Details of the Drug

General Information of Drug (ID: DMZX2GE)

Drug Name

2-(3-guanidinophenyl)-3-mercaptopropanoic acid

Synonyms

2-(3-GUANIDINOPHENYL)-3-MERCAPTOPROPANOIC ACID; (2R)-2-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-3-SULFANYLPROPANOIC ACID; L98; AC1NA0C3; ZINC16051731; DB04723; (2R)-2-(3-carbamimidamidophenyl)-3-sulfanylpropanoic acid; (2R)-2-[3-(diaminomethylideneamino)phenyl]-3-sulfanylpropanoic acid; (2R)-2-{3-[(diaminomethylidene)amino]phenyl}-3-sulfanylpropanoic acid

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)

239.3

Logarithm of the Partition Coefficient (xlogp)

0.2

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C10H13N3O2S
IUPAC Name: (2R)-2-[3-(diaminomethylideneamino)phenyl]-3-sulfanylpropanoic acid
Canonical SMILES: C1=CC(=CC(=C1)N=C(N)N)[C@@H](CS)C(=O)O
InChI: InChI=1S/C10H13N3O2S/c11-10(12)13-7-3-1-2-6(4-7)8(5-16)9(14)15/h1-4,8,16H,5H2,(H,14,15)(H4,11,12,13)/t8-/m1/s1
InChIKey: YHBCRXAIIVZWEW-MRVPVSSYSA-N

Cross-matching ID

PubChem CID: 4369579
DrugBank ID: DB04723
TTD ID: D0D2MV

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.