Details of the Drug

General Information of Drug (ID: DMGP4M3)

Drug Name
Carba-Nicotinamide-Adenine-Dinucleotide
Synonyms
Carba-NAD; Carbanicotinamide adenine dinucleotide; 112345-60-5; AC1L4TS7; AC1Q5J0L; SCHEMBL16445201; 5'-o-{[({[(1r,2r,3s,4r)-4-(3-carbamoylpyridinium-1-yl)-2,3-dihydroxycyclopentyl]methoxy}phosphinato)oxy](hydroxy)phosphoryl}adenosine; [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(1R,2R,3S,4R)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,3-dihydroxycyclopentyl]methyl phosphate; Adenosine 5'-(trihydrogen diphosphate), 5'-((4-(3-(aminocarbonyl)pyridinio)-2,3-dihydroxycyclopentyl)m
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 662.5
Logarithm of the Partition Coefficient (xlogp) -5.3
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 8
Hydrogen Bond Acceptor Count (hbondacc) 17
Chemical Identifiers
Formula
C22H30N7O13P2+
IUPAC Name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(1R,2R,3S,4R)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,3-dihydroxycyclopentyl]methyl hydrogen phosphate
Canonical SMILES
C1[C@@H]([C@H]([C@H]([C@@H]1[N+]2=CC=CC(=C2)C(=O)N)O)O)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
InChI
InChI=1S/C22H29N7O13P2/c23-19-14-21(26-8-25-19)29(9-27-14)22-18(33)17(32)13(41-22)7-40-44(37,38)42-43(35,36)39-6-11-4-12(16(31)15(11)30)28-3-1-2-10(5-28)20(24)34/h1-3,5,8-9,11-13,15-18,22,30-33H,4,6-7H2,(H5-,23,24,25,26,34,35,36,37,38)/p+1/t11-,12-,13-,15-,16+,17-,18-,22-/m1/s1
InChIKey
DGPLSUKWXXSBCU-VGXGLJSLSA-O
Cross-matching ID
PubChem CID
163884
DrugBank ID
DB02498
TTD ID
D0JD1O

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Poly [ADP-ribose] polymerase 1 (PARP1) TTVDSZ0 PARP1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Poly [ADP-ribose] polymerase 1 (PARP1) DTT PARP1 5.01E-05 1.02 2.68
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.