Details of the Drug

General Information of Drug (ID: DMDFRTI)

Drug Name
Deamido-NAD
Synonyms Nicotinic acid adenine dinucleotide sodium salt; 104809-30-5; Nicotinic acid adenine dinucleotide sodium salt, &gt
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 665.4
Logarithm of the Partition Coefficient (xlogp) -5.3
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 8
Hydrogen Bond Acceptor Count (hbondacc) 19
Chemical Identifiers
Formula
C21H27N6O15P2+
IUPAC Name
1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxylic acid
Canonical SMILES
C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)O
InChI
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
Cross-matching ID
PubChem CID
165491
ChEBI ID
CHEBI:18304
CAS Number
6450-77-7
DrugBank ID
DB04099
TTD ID
D0Y6LK

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Bacterial Nicotinate-nucleotide adenylyltransferase (Bact nadD) TT1NFO3 NADD_ECOLI Binder [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Mucin-2 (MUC2) OT3X4QVX MUC2_HUMAN Gene/Protein Processing [2]
Polypeptide N-acetylgalactosaminyltransferase 1 (GALNT1) OTO3RO36 GALT1_HUMAN Gene/Protein Processing [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Crystal structures of E. coli nicotinate mononucleotide adenylyltransferase and its complex with deamido-NAD. Structure. 2002 Jan;10(1):69-79.
2 Oxyresveratrol stimulates mucin production in an NAD+-dependent manner in human intestinal goblet cells. Food Chem Toxicol. 2018 Aug;118:880-888.