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

General Information of Drug (ID: DR0924)
Drug Name
TJN-324
Synonyms
Lercanidipine; Lercanidipine (INN); Lercanidipine [INN]; Lercanil (TN); masnidipine; (+-)-2-((3,3-Diphenylpropyl)methylamino)-1,1-dimethylethyl methyl 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate; 100427-26-7; 5-O-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate; C36H41N3O6
Indication Essential hypertension [ICD11: BA00] Phase 1/2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 611.7 Topological Polar Surface Area 114
Heavy Atom Count 45 Rotatable Bond Count 13
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 8
Cross-matching ID
PubChem CID
65866
PubChem SID
7979749 ; 8189996 ; 14789544 ; 43122606 ; 46508865 ; 50031840 ; 50112745 ; 50869364 ; 57315788 ; 81041038 ; 90340703 ; 92714226 ; 94569161 ; 96024801 ; 103555999 ; 104334871 ; 117381246 ; 117883634 ; 125336405 ; 126624317 ; 126655557 ; 126683225 ; 131292794 ; 131853865 ; 134222576 ; 134338497 ; 135023484 ; 137129218 ; 137349412 ; 160963873 ; 162180967 ; 164811647 ; 164814801 ; 166232226 ; 179149451 ; 184015929 ; 196111935 ; 206246033 ; 210279767 ; 210282090 ; 223484459 ; 223652700 ; 224044353 ; 226413385 ; 232529390 ; 251916783 ; 251918022 ; 252110275 ; 252359218 ; 252455991
ChEBI ID
CHEBI:135930
CAS Number
100427-26-7
TTD Drug ID
D0P6ZH
Formula
C36H41N3O6
Canonical SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC(C)(C)CN(C)CCC(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC
InChI
1S/C36H41N3O6/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-19,22,30,33,37H,20-21,23H2,1-6H3
InChIKey
ZDXUKAKRHYTAKV-UHFFFAOYSA-N
The Predicted Metabolic Roadmap of This Drug
The Full List of Predicted Drug Metabolites (PDM) of This Drug
PDM Name PDM ID PubChem ID Reaction PDM Level Biosystem
Methanol DM002019
887
Hydrolysis - Hydrolysis of carboxylic acid ester 1 Human
TJN-324 M1 PDM007492
173322
Hydrolysis - Hydrolysis of carboxylic acid ester 1 Human
TJN-324 M2 PDM007493
10851563
Hydrolysis - Hydrolysis of carboxylic acid ester 1 Human
TJN-324 M4 PDM007494
69382917
Hydrolysis - Hydrolysis of carboxylic acid ester 1 Human
TJN-324 M5 PDM007495 N. A. Conjugation - N-Glucuronidation of tertiary aliphatic amine 1 Human
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
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
[3]
Cytochrome P450 3A7 (CYP3A7) DME0015 Homo sapiens
CP3A7_HUMAN
1.14.14.1
[3]
References
1 ClinicalTrials.gov (NCT00160498) Testing the Efficacy of Different Dosages of Lercanidipine to Reduce Hypertensive Blood Pressure in Normal Weight and Obese Patients.
2 Lercanidipine in hypertension. Vasc Health Risk Manag. 2005;1(3):173-82.
3 Drug Interactions Flockhart Table

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