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]
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
ChEBI ID
CHEMBL90403
DrugBank ID
DB02953
TTD ID
D0W3UL
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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 [2]
Matrix metalloproteinase-8 (MMP-8) TTGA1IV MMP8_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) 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).