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

General Information of Drug (ID: DR2116)
Drug Name
Nicotinate-MN
Synonyms
Nicotinate-mononucleotide; Nicotinic acid mono nucleotide; Nicotinic acid mononucleotide; nicotinate mononucleotide; nicotinic acid mononucleotide; ((2R,3S,4R,5R)-5-(3-carboxypyridinium-1-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl hydrogen phosphate; 3-carboxy-1-[5-O-(hydroxyphosphinato)-beta-D-ribofuranosyl]pyridinium; 321-02-8; AC1NRCHP; DB02382; NaMN; [(2R,3S,4R,5R)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 335.2 Topological Polar Surface Area 161
Heavy Atom Count 22 Rotatable Bond Count 5
Hydrogen Bond Donor Count 4 Hydrogen Bond Acceptor Count 9
Cross-matching ID
PubChem CID
5288991
PubChem SID
7889321 ; 11041497 ; 51058706 ; 113873304 ; 241068675 ; 252355027
CAS Number
321-02-8
TTD Drug ID
D0OP3Y
Formula
C11H14NO9P
Canonical SMILES
C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)[O-])O)O)C(=O)O
InChI
1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/t7-,8-,9-,10-/m1/s1
InChIKey
JOUIQRNQJGXQDC-ZYUZMQFOSA-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
Nicotinamide (NAM) DM003547
936
Unclear 1 [4]
Nicotinuric acid DM003976
68499
Unclear 1 [4]
N-methylnicotinamide DM003972
64950
Unclear 2 [4]
NAD+ DM003846
5892
Unclear 2 [4]
N-methyl-2-pyridone-5-carboxamide DM003974
69698
Unclear 3 [4]
N-methyl-4-pyridone-5-carboxamide DM003975
440810
Unclear 3 [4]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR004344 Nicotinate-MN Nicotinamide (NAM) Unclear Unclear [4]
MR004349 Nicotinate-MN Nicotinuric acid Unclear Unclear [4]
MR004345 Nicotinamide (NAM) N-methylnicotinamide Unclear Unclear [4]
MR004348 Nicotinamide (NAM) Nicotinamide adenine dinucleotide Unclear Unclear [4]
MR004347 N-methyl-2-pyridone-5-carboxamide N-methyl-4-pyridone-5-carboxamide Unclear Unclear [4]
MR004346 N-methylnicotinamide N-methyl-2-pyridone-5-carboxamide Unclear Unclear [4]
⏷ Show the Full List of 6 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Nicotinate-nucleotide adenylyltransferase 1 (NMNAT1) DME0493 Homo sapiens
NMNA1_HUMAN
2.7.7.1
[2]
Nicotinate-nucleotide adenylyltransferase 2 (NMNAT2) DME0539 Homo sapiens
NMNA2_HUMAN
2.7.7.1
[2]
Nicotinate-nucleotide adenylyltransferase 3 (NMNAT3) DME0492 Homo sapiens
NMNA3_HUMAN
2.7.7.1
[3]
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
Nicotinate-nucleotide adenylyltransferase 1 (NMNAT1) DME0493 Km = 0.0145 microM
NMNA1_HUMAN
[2]
Nicotinate-nucleotide adenylyltransferase 2 (NMNAT2) DME0539 Km = 0.0145 microM
NMNA2_HUMAN
[2]
Nicotinate-nucleotide adenylyltransferase 3 (NMNAT3) DME0492 Km = 0.0145 microM
NMNA3_HUMAN
[2]
References
1 How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
2 Initial-rate kinetics of human NMN-adenylyltransferases: substrate and metal ion specificity, inhibition by products and multisubstrate analogues, and isozyme contributions to NAD+ biosynthesis. Biochemistry. 2007 Apr 24;46(16):4912-22.
3 The NMN/NaMN adenylyltransferase (NMNAT) protein family. Front Biosci (Landmark Ed). 2009 Jan 1;14:410-31.
4 Effects of formulation design on niacin therapeutics: mechanism of action, metabolism, and drug delivery

If you find any error in data or bug in web service, please kindly report it to Dr. Yin and Dr. Li.