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

General Information of Drug (ID: DR2010)
Drug Name
Deamido-NAD
Synonyms
Nicotinic acid adenin dinucleotide; ZINC8216447; deamido-NAD; deamido-NAD(+); deamido-NAD+; deamino-nad+; nicotinate adenine dinucleotide; 1-[(2r,3r,4s,5r)-5-[[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]pyridin-1-ium-3-carboxylic acid; 6450-77-7; AC1L4WQX; C00857; CHEBI:18304; CTK7F2754; DB04099; DND; NAAD; NaADN; Nicotinic acid adenine dinucleotide; deamidonicotinamide adenine dinucleoetide
Indication Discovery agent Investigative []
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 665.4 Topological Polar Surface Area 313
Heavy Atom Count 44 Rotatable Bond Count 11
Hydrogen Bond Donor Count 8 Hydrogen Bond Acceptor Count 19
Cross-matching ID
PubChem CID
165491
ChEBI ID
CHEBI:18304
CAS Number
6450-77-7
TTD Drug ID
D07GZT
Formula
C21H27N6O15P2+
Canonical SMILES
C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)O
InChI
1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1
InChIKey
SENPVEZBRZQVST-HISDBWNOSA-O
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
NAD+ DM003846
5892
Unclear 1 [1]
Nicotinamide (NAM) DM003547
936
Unclear 2 [1]
Nicotinamide mononucleotide(NMN) DM003848 N. A. Unclear 3 [1]
Nicotinic acid DM003548
938
Unclear 3 [1]
NMN DM003848
14180
Unclear 3 [1]
NaMN DM003844
5288991
Unclear 4 [1]
NaAD DM005449
165491
Unclear 5 [1]
NaAD(Deamido-NAD) DM005449 N. A. Unclear 5 [1]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR005790 Deamido-NAD NAD+ Unclear NADSYN1 [1]
MR005791 NAD+ Nicotinamide (NAM) Unclear Unclear [1]
MR005792 Nicotinamide (NAM) NA Unclear Unclear [1]
MR005795 Nicotinamide (NAM) Nicotinamide mononucleotide(NMN) Unclear NADSYN1 [1]
MR005793 NA NaMN Unclear NAPRT [1]
MR005794 NaMN NaAD(Deamido-NAD) Unclear NMNAT [1]
⏷ 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
Glutamine-dependent NAD(+) synthetase (NADSYN1) DME0155 Homo sapiens
NADE_HUMAN
6.3.5.1
[1]
Nicotinate phosphoribosyltransferase (NAPRT) DMEN274 Homo sapiens
PNCB_HUMAN
6.3.4.21
[1]
nicotinic acid mononucleotide adenylyltransferase (NMNAT) DMEN275 Homo sapiens Not Available Not Available [1]
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
Glutamine-dependent NAD(+) synthetase (NADSYN1) DME0155 Km = 0.049 microM
NADE_HUMAN
[1]
References
1 Molecular identification of human glutamine- and ammonia-dependent NAD synthetases. Carbon-nitrogen hydrolase domain confers glutamine dependency. J Biol Chem. 2003 Mar 28;278(13):10914-21.

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