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

General Information of Drug (ID: DR0273)
Drug Name
L-651582
Synonyms
Carboxyamido-triazole; Carboxyamidotriazole; L 651582; L-651,582; L-651582; L651582; 4-CAI; 5-Amino-1-((3,5-dichloro-4-(4-chlorobenzoyl)phenyl)methyl)-1H-1,2,3-triazole-4-carboxamide; 5-amino-1-(3,5-dichloro-4-(4-chlorobenzoyl)benzyl)-1H-1,2,3-triazole-4-carboxamide; 5-amino-1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide; 6ST3ZF52WB; 99519-84-3; C17H12Cl3N5O2; CAI; MLS003373924; NSC 609974; NSC-609974; NSC609974; SMR002048715; UNII-6ST3ZF52WB
Indication Lung cancer [ICD11: 2C25] Phase 3 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 424.7 Topological Polar Surface Area 117
Heavy Atom Count 27 Rotatable Bond Count 5
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 5
Cross-matching ID
PubChem CID
108144
PubChem SID
485747 ; 639419 ; 4254373 ; 6887112 ; 8141938 ; 10234614 ; 10320678 ; 11409172 ; 11459118 ; 11461236 ; 12013671 ; 14831891 ; 26653376 ; 44437032 ; 50065444 ; 50109733 ; 57338464 ; 58108226 ; 80545111 ; 92722332 ; 103143867 ; 103310486 ; 104380609 ; 117565421 ; 123122707 ; 124635539 ; 124753387 ; 124878929 ; 125569773 ; 126627359 ; 126648997 ; 126662661 ; 129607850 ; 134224803 ; 135064836 ; 135698191 ; 137038061 ; 140115329 ; 143493287 ; 152243201 ; 162202203 ; 162220752 ; 162755062 ; 164038435 ; 164849207 ; 171578519 ; 174006266 ; 196107484 ; 198972622 ; 198991783
CAS Number
99519-84-3
TTD Drug ID
D05IIP
Formula
C17H12Cl3N5O2
Canonical SMILES
C1=CC(=CC=C1C(=O)C2=C(C=C(C=C2Cl)CN3C(=C(N=N3)C(=O)N)N)Cl)Cl
InChI
1S/C17H12Cl3N5O2/c18-10-3-1-9(2-4-10)15(26)13-11(19)5-8(6-12(13)20)7-25-16(21)14(17(22)27)23-24-25/h1-6H,7,21H2,(H2,22,27)
InChIKey
WNRZHQBJSXRYJK-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
3,5-dichloro-4(p-chlorobenzoyl)-benzoic acid. DM003260 N. A. Unclear 1 [3]
PEP DM003258
1005
Unclear 1 [4]
PYR DM000331
107735
Unclear 2 [4]
Lactate DM003259
91435
Unclear 3 [4]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR003692 L-651582 PEP Unclear Unclear [4]
MR003695 L-651582 3,5-dichloro-4(p-chlorobenzoyl)-benzoic acid. Unclear Unclear [3]
MR003693 PEP Pyruvate Unclear Unclear [4]
MR003694 Pyruvate Lactate Unclear Unclear [4]
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]
References
1 The antiproliferative and antimetastatic compound L651582 inhibits muscarinic acetylcholine receptor-stimulated calcium influx and arachidonic acid release. J Pharmacol Exp Ther. 1991 Jun;257(3):967-71.
2 Integrated analysis on the physicochemical properties of dihydropyridine calcium channel blockers in grapefruit juice interactions. Curr Pharm Biotechnol. 2012 Jul;13(9):1705-17.
3 Identification and characterization of human metabolites of CAI [5-amino-1-1(4'-chlorobenzoyl-3,5-dichlorobenzyl)-1,2,3-triazole- 4-carboxamide)
4 Metabolic Mechanisms and a Rational Combinational Application of Carboxyamidotriazole in Fighting Pancreatic Cancer Progression after Chemotherapy

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