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]
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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
CAS Number: 3054-01-1
UNII: 9VRE13M548
DrugBank ID: DB04531
TTD ID: D0S0JL

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.