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

General Information of Drug (ID: DR3286)
Drug Name
L-694,458
Synonyms
DMP 777; 157341-41-8; DMP-777; UNII-3Q0469283P; (S)-N-((R)-1-(Benzo[d][1,3]dioxol-5-yl)butyl)-3,3-diethyl-2-(4-(4-methylpiperazine-1-carbonyl)phenoxy)-4-oxoazetidine-1-carboxamide; DMP777; CHEMBL310871; L-694458; 3Q0469283P; (S)-N-((R)-1-(Benzo[d][1,3]dioxol-5-yl)butyl)-3,3-diethyl-2-(4-(4methyl-piperazine-1-carbonyl)phenoxy)-4-oxoazetidine-1-carboxamide (3.5% w/w solution); L-694,458; L 694458; SCHEMBL6538142; AC1L433D; CTK4C9348; DTXSID00166251; MolPort-023-332-820; C31H40N4O6; ZINC3936307; KS-00001E6Q; BCP02269
Indication Cystic fibrosis [ICD11: CA25] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 564.7 Topological Polar Surface Area 101
Heavy Atom Count 41 Rotatable Bond Count 9
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 7
Cross-matching ID
PubChem CID
177992
CAS Number
157341-41-8
TTD Drug ID
D08PBB
Formula
C31H40N4O6
Canonical SMILES
CCC[C@H](C1=CC2=C(C=C1)OCO2)NC(=O)N3[C@H](C(C3=O)(CC)CC)OC4=CC=C(C=C4)C(=O)N5CCN(CC5)C
InChI
InChI=1S/C31H40N4O6/c1-5-8-24(22-11-14-25-26(19-22)40-20-39-25)32-30(38)35-28(37)31(6-2,7-3)29(35)41-23-12-9-21(10-13-23)27(36)34-17-15-33(4)16-18-34/h9-14,19,24,29H,5-8,15-18,20H2,1-4H3,(H,32,38)/t24-,29+/m1/s1
InChIKey
ZSDCIRYNTCVTMF-GIGWZHCTSA-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
L-694,458 Metabolite M1 DM018467 N. A. Oxidation - N-oxidation 1 [3]
L-694,458 Metabolite M2 DM018468 N. A. Oxidation - O-dealkylation 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR010490 L-694,458 L-694,458 Metabolite M1 Oxidation - N-oxidation Unclear [3]
MR010491 L-694,458 L-694,458 Metabolite M2 Oxidation - O-dealkylation Unclear [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A (CYP3A) DMEN065 . Not Available Not Available [2]
References
1 New Drugs and Targets for Asthma and COPD, T.T. Hansel, .J. Barnes. Page(248).
2 Orally active inhibitors of human leukocyte elastase. II. Disposition of L-694,458 in rats and rhesus monkeys
3 Orally active inhibitors of human leukocyte elastase. III. Identification and characterization of metabolites of L-694,458 by liquid chromatography-tandem mass spectrometry

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