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

General Information of Drug (ID: DR0621)
Drug Name
JNJ-54135419
Synonyms
Esketamine; Esketamine (USAN/INN); Esketamine [USAN:INN:BAN]; S-(-)-Ketamine; S-Ketamin; S-Ketamine; SCHEMBL5512024; Spravato; YQEZLKZALYSWHR-ZDUSSCGKSA-N; l-Ketamine; (-)-Ketamine; (2S)-2-(2-chlorophenyl)-2-(methylamino)cyclohexanone; (S)-(-)-Ketamine; (S)-2-(o-chlorophenyl)-2-(methylamino)cyclohexanone; (S)-Ketamine; 33643-46-8; 50LFG02TXD; AC1L4AD8; CHEBI:60799; CHEMBL395091; DSSTox_CID_27787; DSSTox_GSID_47810; DSSTox_RID_82562; DTXSID6047810; GTPL9152; UNII-50LFG02TXD; cyclohexanone, 2-(2-chlorophenyl)-2-(methylamino)-, (2S)-
Indication Depression [ICD11: 6A71] Phase 3 []
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 237.72 Topological Polar Surface Area 29.1
Heavy Atom Count 16 Rotatable Bond Count 2
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
182137
ChEBI ID
CHEBI:60799
CAS Number
33643-46-8
TTD Drug ID
D0TP5H
Formula
C13H16ClNO
Canonical SMILES
CNC1(CCCCC1=O)C2=CC=CC=C2Cl
InChI
1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3/t13-/m0/s1
InChIKey
YQEZLKZALYSWHR-ZDUSSCGKSA-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
Noresketamine DM003235 N. A. Oxidation - N-demethylation 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR013337 JNJ-54135419 Noresketamine Oxidation - N-demethylation CYP2B6 ... [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2B6 (CYP2B6) DME0020 Homo sapiens
CP2B6_HUMAN
1.14.14.1
[1]
Cytochrome P450 2C9 (CYP2C9) DME0019 Homo sapiens
CP2C9_HUMAN
1.14.14.1
[1]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[1]
Mephenytoin 4-hydroxylase (CYP2C19) DME0021 Homo sapiens
CP2CJ_HUMAN
1.14.14.1
[2]
References
1 Contribution of CYP3A4, CYP2B6, and CYP2C9 isoforms to N-demethylation of ketamine in human liver microsomes. Drug Metab Dispos. 2002 Jul;30(7):853-8.
2 Metabolism and metabolomics of ketamine: a toxicological approach. Forensic Sci Res. 2017 Feb 20;2(1):2-10.
3 PubChem : JNJ-54135419

If you find any error in data or bug in web service, please kindly report it to Dr. Yin and Dr. Li.