Details of the Drug

General Information of Drug (ID: DMTCYHM)

Drug Name
Benzylcysteine
Synonyms
S-Benzyl-L-cysteine; 3054/1/1; H-Cys(Bzl)-OH; Poly-S-benzylcysteine; (R)-S-Benzylcysteine; (R)-2-amino-3-(benzylthio)propanoic acid; (S)-Benzyl-L-Cys; cysteine, s-(phenylmethyl)-; CHEMBL63130; UNII-9VRE13M548; GHBAYRBVXCRIHT-VIFPVBQESA-N; 9VRE13M548; MFCD00002613; NSC 523123; 25988-62-9; (2R)-2-amino-3-benzylsulfanyl-propanoic acid; B-1025; J-300089; D-S-butylcysteine; BCS; (2R)-2-amino-3-(phenylmethylthio)propanoic 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): 0 Molecular Weight (mw) 211.28
Logarithm of the Partition Coefficient (xlogp) -1.2
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C10H13NO2S
IUPAC Name
(2R)-2-amino-3-benzylsulfanylpropanoic acid
Canonical SMILES
C1=CC=C(C=C1)CSC[C@@H](C(=O)O)N
InChI
InChI=1S/C10H13NO2S/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1
InChIKey
GHBAYRBVXCRIHT-VIFPVBQESA-N
Cross-matching ID
PubChem CID
193613
ChEBI ID
CHEMBL63130
CAS Number
3054-01-1
UNII
9VRE13M548
DrugBank ID
DB04531
TTD ID
D0S0JL
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
O-6-methylguanine-DNA-alkyltransferase (MGMT) TTJ8DV7 MGMT_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
O-6-methylguanine-DNA-alkyltransferase (MGMT) DTT MGMT 1.21E-12 -0.31 -0.83
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 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. (Ligand id: 4501).
2 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.