Identification
NameCarba-Nicotinamide-Adenine-Dinucleotide
Accession NumberDB02498  (EXPT00963)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 662.4602
Monoisotopic: 662.137682105
Chemical FormulaC22H30N7O13P2
InChI KeyDGPLSUKWXXSBCU-VGXGLJSLSA-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
IUPAC Name
1-[(1R,2S,3R,4R)-4-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2,3-dihydroxycyclopentyl]-3-(C-hydroxycarbonimidoyl)-1λ⁵-pyridin-1-ylium
SMILES
[H][C@]1(COP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])(N3C=NC4=C(N)N=CN=C34)[C@]([H])(O)[C@]2([H])O)C[C@@]([H])([N+]2=CC=CC(=C2)C(O)=N)[C@]([H])(O)[C@]1([H])O
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Poly [ADP-ribose] polymerase 1ProteinunknownNot AvailableHumanP09874 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.73 mg/mLALOGPS
logP-1.9ALOGPS
logP-12ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)5.42ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area310.02 Å2ChemAxon
Rotatable Bond Count11ChemAxon
Refractivity156.67 m3·mol-1ChemAxon
Polarizability59.13 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.923
Blood Brain Barrier+0.7429
Caco-2 permeable-0.7192
P-glycoprotein substrateNon-substrate0.5368
P-glycoprotein inhibitor INon-inhibitor0.9031
P-glycoprotein inhibitor IINon-inhibitor0.9478
Renal organic cation transporterNon-inhibitor0.9084
CYP450 2C9 substrateNon-substrate0.855
CYP450 2D6 substrateNon-substrate0.8314
CYP450 3A4 substrateSubstrate0.5386
CYP450 1A2 substrateNon-inhibitor0.9082
CYP450 2C9 inhibitorNon-inhibitor0.9137
CYP450 2D6 inhibitorNon-inhibitor0.9154
CYP450 2C19 inhibitorNon-inhibitor0.9055
CYP450 3A4 inhibitorNon-inhibitor0.8676
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9128
Ames testNon AMES toxic0.8232
CarcinogenicityNon-carcinogens0.9075
BiodegradationNot ready biodegradable0.9583
Rat acute toxicity2.6463 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9597
hERG inhibition (predictor II)Non-inhibitor0.6601
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
ClassificationNot classified

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Zinc ion binding
Specific Function:
Involved in the base excision repair (BER) pathway, by catalyzing the poly(ADP-ribosyl)ation of a limited number of acceptor proteins involved in chromatin architecture and in DNA metabolism. This modification follows DNA damages and appears as an obligatory step in a detection/signaling pathway leading to the reparation of DNA strand breaks. Mediates the poly(ADP-ribosyl)ation of APLF and CHFR...
Gene Name:
PARP1
Uniprot ID:
P09874
Uniprot Name:
Poly [ADP-ribose] polymerase 1
Molecular Weight:
113082.945 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]
Drug created on June 13, 2005 07:24 / Updated on June 11, 2017 20:39