Details of the Drug

General Information of Drug (ID: DMSNWA6)

Drug Name

(+/-)-5-amino-2-(mercaptomethyl)pentanoic acid

Synonyms

CHEMBL237008; (+/-)-5-amino-2-(mercaptomethyl)pentanoic acid; SCHEMBL11507369; IKYCTNVIQZAWIB-UHFFFAOYSA-N; BDBM50226603; 5-Amino-2-mercaptomethylpentanoic acid

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): 1

Molecular Weight (mw)

163.24

Logarithm of the Partition Coefficient (xlogp)

-2.5

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C6H13NO2S
IUPAC Name: 5-amino-2-(sulfanylmethyl)pentanoic acid
Canonical SMILES: C(CC(CS)C(=O)O)CN
InChI: InChI=1S/C6H13NO2S/c7-3-1-2-5(4-10)6(8)9/h5,10H,1-4,7H2,(H,8,9)
InChIKey: IKYCTNVIQZAWIB-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 20384315
TTD ID: D0R7PE

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)

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.