Carba-nicotinamide-adenine-dinucleotide

Identification

Name
Carba-nicotinamide-adenine-dinucleotide
Accession Number
DB02498
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 662.4602
Monoisotopic: 662.137682105
Chemical Formula
C22H30N7O13P2
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UPoly [ADP-ribose] polymerase 1Not AvailableHumans
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half-life
Not Available
Clearance
Not Available
Adverse Effects
Learn about our commercial Adverse Effects data.
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Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Products

Categories

Drug Categories
Not Available
Classification
Not classified

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
DGPLSUKWXXSBCU-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-carbamoyl-1lambda5-pyridin-1-ylium
SMILES
[H]N([H])C(=O)C1=C[N+](=CC=C1)[C@@H]1C[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C(N=CN=C23)N([H])[H])[C@@H](O)[C@H]1O

References

General References
Not Available
PubChem Compound
163884
PubChem Substance
46507626
ChemSpider
143731
ZINC
ZINC000024666703
PDBe Ligand
CNA
PDB Entries
1a26 / 1szc / 2od2 / 4bn5 / 4fvt / 4g1c / 4x3p / 4zzj / 5g4c / 6gnk
show 1 more

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.83 mg/mLALOGPS
logP-1.8ALOGPS
logP-10ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)4.93ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area309.03 Å2ChemAxon
Rotatable Bond Count11ChemAxon
Refractivity145.74 m3·mol-1ChemAxon
Polarizability59.2 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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Kind
Protein
Organism
Humans
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 ...
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 July 02, 2020 07:17

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