Details of the Drug

General Information of Drug (ID: DMCEK6N)

Drug Name

2-Thiomethyl-3-Phenylpropanoic Acid

Synonyms

2-Thiomethyl-3-phenylpropanoic acid; 2-THIOMETHYL-3-PHENYLPROPANOIC ACID; CHEMBL90403; (2S)-2-benzyl-3-sulfanylpropanoic acid; S-BMPA; AC1NRAFB; GTPL8676; SCHEMBL1464853; BDBM50281176; DB02953; (S)-2-Mercaptomethyl-3-phenyl-propionic acid; (S)-alpha-(Mercaptomethyl)benzenepropionic acid; (2S)-2-(phenylmethyl)-3-sulfanylpropanoic

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: (2S)-2-benzyl-3-sulfanylpropanoic acid
Canonical SMILES: C1=CC=C(C=C1)C[C@H](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)/t9-/m1/s1
InChIKey: ZUEBVBPVXLQMQR-SECBINFHSA-N

Cross-matching ID

PubChem CID: 5287850
DrugBank ID: DB02953
TTD ID: D0W3UL

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	[2]
Matrix metalloproteinase-8 (MMP-8)	TTGA1IV	MMP8_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
2	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 1587).