Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR1867)
Drug Name
BP-12941
Synonyms
Phenethyl isothiocyanate; Peitc; Benzene, (2-isothiocyanatoethyl)-; PHENETHYLISOTHIOCYANATE; Phenethyl mustard oil; Phenylaethylsenfoel; Phenylethyl isothiocyanate; Phenylethyl mustard oil; beta-Phenethyl isothiocyanate; beta-Phenylethyl isothiocyanate; (2-Isothiocyanatoethyl)benzene; 2-Phenylethyl isothiocyanate; 2-isothiocyanatoethylbenzene; 2-phenethyl isothiocyanate; 2-phenylethylisothiocyanate; C9H9NS; CHEBI:351346; ISOTHIOCYANIC ACID, PHENETHYL ESTER; MFCD00004821; NSC 87868; PEITC; UNII-6U7TFK75KV
Indication Prostate cancer [ICD11: 2C82] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 163.24 Topological Polar Surface Area 44.4
Heavy Atom Count 11 Rotatable Bond Count 3
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
16741
ChEBI ID
CHEBI:351346
CAS Number
2257-09-2
TTD Drug ID
D07AOL
Formula
C9H9NS
Canonical SMILES
C1=CC=C(C=C1)CCN=C=S
InChI
1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
InChIKey
IZJDOKYDEWTZSO-UHFFFAOYSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
Glutathione conjugation DM006779 N. A. Unclear 1 [2]
Unclear DM009999 N. A. Unclear 2 [2]
Unclear DM009999 N. A. Unclear 3 [2]
Mercapturic acid DM006780 N. A. Conjugation - Acetylation 4 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR007328 BP-12941 Glutathione conjugation Unclear GST [2]
MR007329 Glutathione conjugation Unclear Unclear GGT [2]
MR007330 Unclear Unclear Unclear DPT [2]
MR007331 Unclear Mercapturic acid Conjugation - Acetylation NAT2 [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
#NAME? DMEN252 Homo sapiens Not Available Not Available [2]
dispepetidase (DPT) DMEN363 Bacteroides fragilis Not Available Not Available [2]
Glutathione S-transferase (GST) DMEN072 . Not Available Not Available [2]
Glutathione S-transferase alpha-1 (GSTA1) DME0011 Homo sapiens
GSTA1_HUMAN
2.5.1.18
[2]
References
1 ClinicalTrials.gov (NCT00691132) Phenethyl Isothiocyanate in Preventing Lung Cancer in Smokers.
2 Pharmacokinetics and pharmacodynamics of phenethyl isothiocyanate: implications in breast cancer prevention. AAPS J. 2014 Jul;16(4):705-13.

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