Nicotinamide adenine dinucleotide cyclohexanone
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Identification
- Generic Name
- Nicotinamide adenine dinucleotide cyclohexanone
- DrugBank Accession Number
- DB03168
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 759.5522
Monoisotopic: 759.166636509 - Chemical Formula
- C27H35N7O15P2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as (5'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (5'->5')-phosphodiester linkage.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- (5'->5')-dinucleotides
- Sub Class
- Not Available
- Direct Parent
- (5'->5')-dinucleotides
- Alternative Parents
- Purine nucleotide sugars / Purine ribonucleoside diphosphates / Purine ribonucleoside monophosphates / Nicotinamide nucleotides / Pentose phosphates / Glycosylamines / Monosaccharide phosphates / 6-aminopurines / Organic pyrophosphates / Nicotinamides show 19 more
- Substituents
- (5'->5')-dinucleotide / 6-aminopurine / Alcohol / Alkyl phosphate / Amine / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole show 46 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- HTFHWJHTWKCYLR-RINXRSLZSA-N
- InChI
- InChI=1S/C27H35N7O15P2/c28-23-18-25(31-10-30-23)34(11-32-18)27-22(39)20(37)17(48-27)9-46-51(43,44)49-50(41,42)45-8-16-19(36)21(38)26(47-16)33-6-5-12(14(7-33)24(29)40)13-3-1-2-4-15(13)35/h5-7,10-11,13,16-17,19-22,26-27,36-39H,1-4,8-9H2,(H5-,28,29,30,31,40,41,42,43,44)/t13-,16+,17+,19+,20+,21+,22+,26+,27+/m0/s1
- IUPAC Name
- 1-[(2R,3R,4S,5R)-5-{[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-4-[(1S)-2-oxocyclohexyl]-1lambda5-pyridin-1-ylium
- SMILES
- [H]N([H])C(=O)C1=C(C=C[N+](=C1)[C@@H]1O[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)[C@@H]1CCCCC1=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1b2l
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 1.71 mg/mL ALOGPS logP -0.64 ALOGPS logP -8.8 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 1.85 Chemaxon pKa (Strongest Basic) 4.93 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 16 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 338.16 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 167.73 m3·mol-1 Chemaxon Polarizability 68.2 Å3 Chemaxon Number of Rings 6 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 - 0.9519 Blood Brain Barrier + 0.7831 Caco-2 permeable - 0.7058 P-glycoprotein substrate Substrate 0.5 P-glycoprotein inhibitor I Non-inhibitor 0.8117 P-glycoprotein inhibitor II Non-inhibitor 0.9158 Renal organic cation transporter Non-inhibitor 0.9137 CYP450 2C9 substrate Non-substrate 0.8577 CYP450 2D6 substrate Non-substrate 0.8199 CYP450 3A4 substrate Substrate 0.5162 CYP450 1A2 substrate Non-inhibitor 0.8401 CYP450 2C9 inhibitor Non-inhibitor 0.884 CYP450 2D6 inhibitor Non-inhibitor 0.9081 CYP450 2C19 inhibitor Non-inhibitor 0.865 CYP450 3A4 inhibitor Non-inhibitor 0.7743 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.924 Ames test Non AMES toxic 0.7223 Carcinogenicity Non-carcinogens 0.9185 Biodegradation Not ready biodegradable 0.9696 Rat acute toxicity 2.6259 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9055 hERG inhibition (predictor II) Inhibitor 0.6191
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 213.9955 predictedDeepCCS 1.0 (2019) [M+H]+ 216.39108 predictedDeepCCS 1.0 (2019) [M+Na]+ 222.54497 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52