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

General Information of Drug (ID: DR1782)
Drug Name
CJ-11974
Synonyms
Ezlopitant; Ezlopitant (USAN/INN); Ezlopitant [USAN:INN]; SCHEMBL383011; SCHEMBL9069731; (2S,3S)-2-benzhydryl-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine; (2s,3s)-2-(diphenylmethyl)-n-(5-isopropyl-2-methoxybenzyl)quinuclidin-3-amine; 147116-64-1; 2beta-(Diphenylmethyl)-3beta-(2-methoxy-5-isopropylbenzylamino)-1beta,4beta-ethanopiperidine; 3L098A8MPY; AC1L4NQ6; AC1Q573W; BDBM50262567; CHEMBL515966; CJ 11974; CJ-11, 974; CJ-11974; CJ11974; D04122; GTPL5751; UNII-3L098A8MPY
Indication Irritable bowel syndrome [ICD11: DD91] Discontinued [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 454.6 Topological Polar Surface Area 24.5
Heavy Atom Count 34 Rotatable Bond Count 8
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 3
Cross-matching ID
PubChem CID
188927
PubChem SID
14833513 ; 14931234 ; 16943245 ; 33510538 ; 50151433 ; 57396200 ; 103066084 ; 103080324 ; 103623465 ; 104111218 ; 113444847 ; 117534974 ; 129722546 ; 134340704 ; 135165523 ; 135958003 ; 142437557 ; 178102377 ; 179680024 ; 198946391 ; 226713777 ; 234513239
CAS Number
147116-64-1
TTD Drug ID
D01TBN
Formula
C31H38N2O
Canonical SMILES
CC(C)C1=CC(=C(C=C1)OC)CNC2C3CCN(C2C(C4=CC=CC=C4)C5=CC=CC=C5)CC3
InChI
1S/C31H38N2O/c1-22(2)26-14-15-28(34-3)27(20-26)21-32-30-25-16-18-33(19-17-25)31(30)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,20,22,25,29-32H,16-19,21H2,1-3H3/t30-,31-/m0/s1
InChIKey
XPNMCDYOYIKVGB-CONSDPRKSA-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
CJ-11974 Ezlopitant Metabolite M14 DM005568
154572828
Unclear 1 [3]
M16 CL12764 DM005558
10073453
Unclear 1 [3]
M17 CJ-12458 DM005567
10343867
Unclear 1 [3]
CJ-11974 Ezlopitant Metabolite M12 DM005563
10323145
Unclear 2 [3]
CJ-11974 Ezlopitant Metabolite M15 DM005559 N. A. Unclear 2 [3]
CJ-11974 Ezlopitant Metabolite M19 DM005569 N. A. Unclear 2 [3]
CJ-11974 Ezlopitant Metabolite M4 DM005560
154572826
Unclear 2 [3]
CJ-11974 Ezlopitant Metabolite M7A DM005564
154572887
Unclear 2 [3]
CJ-11974 Ezlopitant Metabolite M1B DM005561
154572868
Unclear 3 [3]
CJ-11974 Ezlopitant Metabolite M20 DM005565 N. A. Unclear 3 [3]
CJ-11974 Ezlopitant Metabolite M4 DM005560
154572826
Unclear 3 [3]
CJ-11974 Ezlopitant Metabolite M7B DM005566 N. A. Unclear 3 [3]
CJ-11974 Ezlopitant Metabolite M1A DM005562
130131538
Unclear 4 [3]
CJ-11974 Ezlopitant Metabolite M1B DM005561
154572868
Unclear 4 [3]
CJ-11974 Ezlopitant Metabolite M1A DM005562
130131538
Unclear 5 [3]
⏷ Show the Full List of 15  DM(s)
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR005924 CJ-11974 M16 CL12764 Unclear CYP2D6 ... [3]
MR005935 CJ-11974 M17 CJ-12458 Unclear CYP2D6 ... [3]
MR005938 CJ-11974 CJ-11974 Ezlopitant Metabolite M14 Unclear Unclear [3]
MR005939 CJ-11974 Ezlopitant Metabolite M14 CJ-11974 Ezlopitant Metabolite M19 Unclear Unclear [3]
MR005925 M16 CL12764 CJ-11974 Ezlopitant Metabolite M15 Unclear Unclear [3]
MR005930 M16 CL12764 CJ-11974 Ezlopitant Metabolite M4 Unclear Unclear [3]
MR005931 M16 CL12764 CJ-11974 Ezlopitant Metabolite M12 Unclear Unclear [3]
MR005933 M16 CL12764 CJ-11974 Ezlopitant Metabolite M7A Unclear Unclear [3]
MR005936 M17 CJ-12458 CJ-11974 Ezlopitant Metabolite M12 Unclear Unclear [3]
MR005937 M17 CJ-12458 CJ-11974 Ezlopitant Metabolite M7A Unclear Unclear [3]
MR005932 CJ-11974 Ezlopitant Metabolite M12 CJ-11974 Ezlopitant Metabolite M20 Unclear Unclear [3]
MR005926 CJ-11974 Ezlopitant Metabolite M15 CJ-11974 Ezlopitant Metabolite M4 Unclear Unclear [3]
MR005929 CJ-11974 Ezlopitant Metabolite M15 CJ-11974 Ezlopitant Metabolite M7B Unclear Unclear [3]
MR014117 CJ-11974 Ezlopitant Metabolite M4 CJ-11974 Ezlopitant Metabolite M1B Unclear Unclear [3]
MR005934 CJ-11974 Ezlopitant Metabolite M7A CJ-11974 Ezlopitant Metabolite M20 Unclear Unclear [3]
MR014118 CJ-11974 Ezlopitant Metabolite M1B CJ-11974 Ezlopitant Metabolite M1A Unclear Unclear [3]
MR005927 CJ-11974 Ezlopitant Metabolite M4 CJ-11974 Ezlopitant Metabolite M1B Unclear Unclear [3]
MR005928 CJ-11974 Ezlopitant Metabolite M1B CJ-11974 Ezlopitant Metabolite M1A Unclear Unclear [3]
⏷ Show the Full List of 18 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
Cytochrome P450 3A5 (CYP3A5) DME0012 Homo sapiens
CP3A5_HUMAN
1.14.14.1
[2]
References
1 Emerging drugs for chemotherapy-induced emesis. Expert Opin Emerg Drugs. 2006 Mar;11(1):137-51.
2 Metabolism of ezlopitant, a nonpeptidic substance P receptor antagonist, in liver microsomes: enzyme kinetics, cytochrome P450 isoform identity, and in vitro-in vivo correlation. Drug Metab Dispos. 2000 Sep;28(9):1069-76.
3 Metabolism, pharmacokinetics, and excretion of a nonpeptidic substance P receptor antagonist, ezlopitant, in normal healthy male volunteers: characterization of polar metabolites by chemical derivatization with dansyl chloride

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