Identification
- Generic Name
- Carba-nicotinamide-adenine-dinucleotide
- DrugBank Accession Number
- DB02498
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Carba-nicotinamide-adenine-dinucleotide (DB02498)
- Weight
- Average: 662.4602
Monoisotopic: 662.137682105 - Chemical Formula
- C22H30N7O13P2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPoly [ADP-ribose] polymerase 1 Not Available Humans - 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
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
Categories
- Drug Categories
- Not Available
- Classification
- Not classified
- Affected organisms
- Not Available
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
- External Links
- 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 6 more
Clinical Trials
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
Property Value Source Water Solubility 1.83 mg/mL ALOGPS logP -1.8 ALOGPS logP -10 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 1.86 Chemaxon pKa (Strongest Basic) 4.93 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 14 Chemaxon Hydrogen Donor Count 8 Chemaxon Polar Surface Area 309.03 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 145.74 m3·mol-1 Chemaxon Polarizability 59.2 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.923 Blood Brain Barrier + 0.7429 Caco-2 permeable - 0.7192 P-glycoprotein substrate Non-substrate 0.5368 P-glycoprotein inhibitor I Non-inhibitor 0.9031 P-glycoprotein inhibitor II Non-inhibitor 0.9478 Renal organic cation transporter Non-inhibitor 0.9084 CYP450 2C9 substrate Non-substrate 0.855 CYP450 2D6 substrate Non-substrate 0.8314 CYP450 3A4 substrate Substrate 0.5386 CYP450 1A2 substrate Non-inhibitor 0.9082 CYP450 2C9 inhibitor Non-inhibitor 0.9137 CYP450 2D6 inhibitor Non-inhibitor 0.9154 CYP450 2C19 inhibitor Non-inhibitor 0.9055 CYP450 3A4 inhibitor Non-inhibitor 0.8676 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9128 Ames test Non AMES toxic 0.8232 Carcinogenicity Non-carcinogens 0.9075 Biodegradation Not ready biodegradable 0.9583 Rat acute toxicity 2.6463 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9597 hERG inhibition (predictor II) Non-inhibitor 0.6601
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 227.88414 predictedDeepCCS 1.0 (2019) [M+H]+ 229.78212 predictedDeepCCS 1.0 (2019) [M+Na]+ 235.83249 predictedDeepCCS 1.0 (2019)
Targets
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- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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. [Article]
- 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. [Article]
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:17