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

General Information of Drug (ID: DR3242)
Drug Name
NCX-4016
Synonyms
Nitroaspirin; Ncx 4016; NO-ASA; Nitric oxide-releasing aspirin; M-NO-ASA; M-NO-aspirin; [3-(nitrooxymethyl)phenyl] 2-acetyloxybenzoate; Benzoic acid, 2-(acetyloxy)-, 2-((nitrooxy)methyl)phenyl ester; Benzoic acid, 2-(acetyloxy)-, 3-((nitrooxy)methyl)phenyl ester; 2-((Nitrooxy)methyl)phenyl 2-(acetyloxy)benzoate; 2-Acetoxybenzoate-2-(1-nitroxymethyl)phenyl ester; 2-Acetoxybenzoic acid 3-(nitrooxymethyl)phenyl ester; 2-Acetoxybenzoic acid 3-nitrooxymethylphenyl ester; 3-((Nitrooxy)methyl)phenyl 2-(acetyloxy)benzoate; 3-(Nitroxymethyl)phenyl 2-acetoxybenzoate
Indication Inflammation [ICD11: 1A00-CA43] Phase 2 [1]
Claudication [ICD11: ICD11: FA11] Discontinued in Phase 2 [2]
Nephropathy [ICD11: ICD11: GC2Z] Discontinued in Phase 2 [3]
Type-2 diabetes [ICD11: ICD11: 5A11] Discontinued in Phase 2 [4]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 331.28 Topological Polar Surface Area 108
Heavy Atom Count 24 Rotatable Bond Count 7
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 7
Cross-matching ID
PubChem CID
119032
ChEBI ID
CHEBI:125482
CAS Number
175033-36-0
TTD Drug ID
D05OQX
Formula
C16H13NO7
Canonical SMILES
CC(=O)OC1=CC=CC=C1C(=O)OC2=CC=CC(=C2)CO[N+](=O)[O-]
InChI
InChI=1S/C16H13NO7/c1-11(18)23-15-8-3-2-7-14(15)16(19)24-13-6-4-5-12(9-13)10-22-17(20)21/h2-9H,10H2,1H3
InChIKey
IOJUJUOXKXMJNF-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
ASA DM014852
2244
Unclear - Unclear 1 [5]
HBA DM014803
102
Unclear - Unclear 1 [5]
NCX4015 DM015766
11513816
Unclear - Unclear 1 [5]
NCX4017 DM015521
9795871
Unclear - Unclear 1 [5]
NCX4019 DM015798
12071055
Unclear - Unclear 1 [5]
NCX4023 DM015558
9900597
Unclear - Unclear 1 [5]
Salicylic acid DM001773
338
Unclear - Unclear 1 [5]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR011343 NCX-4016 NCX4023 Unclear - Unclear Unclear [5]
MR011344 NCX-4016 NCX4017 Unclear - Unclear Unclear [5]
MR011345 NCX-4016 NCX4019 Unclear - Unclear Unclear [5]
MR011346 NCX-4016 ASA Unclear - Unclear Unclear [5]
MR011347 NCX-4016 SA Unclear - Unclear Unclear [5]
MR011348 NCX-4016 HBA Unclear - Unclear Unclear [5]
MR011349 NCX-4016 NCX4015 Unclear - Unclear Unclear [5]
⏷ Show the Full List of 7 MR(s)
References
1 Direct and irreversible inhibition of cyclooxygenase-1 by nitroaspirin (NCX 4016). J Pharmacol Exp Ther. 2005 Dec;315(3):1331-7.
2 Emerging drugs in peripheral arterial disease. Expert Opin Emerg Drugs. 2006 Mar;11(1):75-90.
3 Emerging drugs in peripheral arterial disease. Expert Opin Emerg Drugs. 2006 Mar;11(1):75-90.
4 Emerging drugs in peripheral arterial disease. Expert Opin Emerg Drugs. 2006 Mar;11(1):75-90.
5 Nitric oxide release and distribution following oral and intraperitoneal administration of nitroaspirin (NCX 4016) in the rat

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