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

General Information of Drug (ID: DR1147)
Drug Name
N-547
Synonyms
Acidum nicotinicum; Akotin; Apelagrin; Bionic; Daskil; Davitamon PP; Diacin; Direktan; Efacin; Enduracin; Niaspan; Nicacid; Nicangin; Nico-Span; Nicocidin; Nicocrisina; Nicodelmine; Niconacid; Niconazid; Nicosan 3; Nicoside; Nicotamin; Nicotene; Nicotinipca; Nicovasan; Nicovasen; Nipellen; Nyclin; Pellagramin; Pellagrin; Pelonin; Peviton; Pyridine-3-carboxylic acid; SK-Niacin; Tega-Span; Vitaplex N; niacin; nicamin; nicobid; nicocap; nicolar; nicotinic acid; vitamin B3; wampocap; 3-Carboxypyridine; 3-pyridinecarboxylic acid; 59-67-6; Linic; Niac; Nicyl
Indication Lung cancer [ICD11: 2C25] Phase 2/3 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 123.11 Topological Polar Surface Area 50.2
Heavy Atom Count 9 Rotatable Bond Count 1
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 3
Cross-matching ID
PubChem CID
938
PubChem SID
3552 ; 442239 ; 603582 ; 820072 ; 822608 ; 822612 ; 822614 ; 823496 ; 823501 ; 823504 ; 823505 ; 825387 ; 825389 ; 825391 ; 836760 ; 839469 ; 841416 ; 3134021 ; 5010821 ; 7847117 ; 7889415 ; 7980123 ; 8012057 ; 8012060 ; 8013436 ; 8028590 ; 8139875 ; 8143743 ; 8149442 ; 8150876 ; 10528901 ; 11112153 ; 11335870 ; 11361109 ; 11363957 ; 11366519 ; 11369081 ; 11371669 ; 11374448 ; 11377243 ; 11405436 ; 11462081 ; 11466909 ; 11468029 ; 11483747 ; 11486617 ; 11487822 ; 11490331 ; 11492780 ; 11494877
ChEBI ID
ChEBI:17154
CAS Number
98-92-0
TTD Drug ID
D06NVJ
Formula
C6H5NO2
Canonical SMILES
C1=CC(=CN=C1)C(=O)O
InChI
1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
InChIKey
PVNIIMVLHYAWGP-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
MNAM DM005679
457
Conjugation - Methylationn 1 [2]
Nicotinamide N-oxide DM005681
72661
Oxidation - N-oxidation 1 [2]
Pyridone carboxamides DM005680 N. A. Oxidation - N-oxidation 2 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006060 N-547 MNAM Conjugation - Methylationn NNMT [2]
MR006062 N-547 Nicotinamide N-oxide Oxidation - N-oxidation CYP2E1 [2]
MR006061 MNAM Pyridone carboxamides Oxidation - N-oxidation AOX1 [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Aldehyde oxidase (AOX1) DME0052 Homo sapiens
AOXA_HUMAN
1.2.3.1
[2]
Cytochrome P450 2E1 (CYP2E1) DME0013 Homo sapiens
CP2E1_HUMAN
1.14.14.1
[3]
Nicotinamide N-methyltransferase (NNMT) DME0445 Homo sapiens
NNMT_HUMAN
2.1.1.1
[2]
References
1 ClinicalTrials.gov (NCT02416739) Anticancer Activity of Nicotinamide on Lung Cancer.
2 CYP-eicosanoids--a new link between omega-3 fatty acids and cardiac disease? Prostaglandins Other Lipid Mediat. 2011 Nov;96(1-4):99-108.
3 Nicotinamide N-oxidation by CYP2E1 in human liver microsomes. Drug Metab Dispos. 2013 Mar;41(3):550-3.

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