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
CHEMBL18304
CAS Number
6450-77-7
DrugBank ID
DB04099
TTD ID
D0Y6LK
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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.