Details of the Drug Metabolite (DM)

General Information of Drug Metabolite (DM) (ID: DM020050)
DM Name
Debio 1452
Synonyms
Nortilidine|38677-94-0|7145G6817J|(-)-nortilidine|UNII-7145G6817J|(1R,2S)-nortilidine|(1R,2S)-(-)-nortilidine|SCHEMBL4534058|CHEBI:77841|DTXSID10191973|ethyl (1R,2S)-2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate|3-Cyclohexene-1-carboxylic acid, 2-(methylamino)-1-phenyl-, ethyl ester, (1R,2S)-rel-|Q27147451|1-PHENYL-1-TRANS-CARBETHOXY-2-METHYLAMINOCYCLOHEX-3-ENE|ethyl trans-(-)-2-(methylamino)-1-phenyl-3-cyclohexene-1-carboxylate|3-CYCLOHEXENE-1-CARBOXYLIC ACID, 2-(METHYLAMINO)-1-PHENYL-, ETHYL ESTER, TRANS-|3-Cyclohexene-1-carboxylic acid, 2-(methylamino)-1-phenyl-, ethyl ester, trans-(+-)-|3-CYCLOHEXENE-1-CARBOXYLIC ACID, 2-(METHYLAMINO)-1-PHENYL-, ETHYL ESTER, TRANS-(+/-)-
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 259.339 Topological Polar Surface Area 38.3
Heavy Atom Count 19 Rotatable Bond Count 5
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 3
PubChem CID
10407120
Complexity
334
Formula
C16H21NO2
Canonical SMILES
CCOC(=O)C1(CCC=CC1NC)C2=CC=CC=C2
InChI
InChI=1S/C16H21NO2/c1-3-19-15(18)16(13-9-5-4-6-10-13)12-8-7-11-14(16)17-2/h4-7,9-11,14,17H,3,8,12H2,1-2H3/t14-,16+/m0/s1
InChIKey
PDJZPNKVLDWEKI-GOEBONIOSA-N
IUPAC name
ethyl (1R,2S)-2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate
Full List of Drug-Metabolizing Enzyme (DME) Related to This DM
DME(s) Producing This DM through Metabolism
DME Name DME ID Reactant Reaction Related Drug REF
Aldo-keto reductases (AKR) DMEN063
TH-4000
Reduction - Reduction Tarloxotinib [1]
Full List of Drug(s) That Produce This DM By Metabolism
Tarloxotinib DR4631 Phase 2 Lung cancer
References
1 Targeting the hypoxic fraction of tumours using hypoxia-activated prodrugs

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