5,6-dihydroxy-NADP
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Identification
- Generic Name
- 5,6-dihydroxy-NADP
- DrugBank Accession Number
- DB02319
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 779.4356
Monoisotopic: 779.096581413 - Chemical Formula
- C21H32N7O19P3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAlcohol dehydrogenase YqhD Not Available Escherichia coli (strain K12) - 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 purine nucleotide sugars. These are purine nucleotides bound to a saccharide derivative through the terminal phosphate group.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- Purine nucleotides
- Sub Class
- Purine nucleotide sugars
- Direct Parent
- Purine nucleotide sugars
- Alternative Parents
- Purine ribonucleoside 2',5'-bisphosphates / Purine ribonucleoside diphosphates / Nicotinamide nucleotides / Pentose phosphates / Glycosylamines / 6-aminopurines / Monosaccharide phosphates / Organic pyrophosphates / Aminopyrimidines and derivatives / Tetrahydropyridines show 17 more
- Substituents
- 6-aminopurine / Alcohol / Alkanolamine / Alkyl phosphate / Amine / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole show 41 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
- LRAVAOPKUBJONV-IVCJQJMGSA-N
- InChI
- InChI=1S/C21H32N7O19P3/c22-16-11-18(25-5-24-16)28(6-26-11)21-15(46-48(35,36)37)13(31)10(45-21)4-43-50(40,41)47-49(38,39)42-3-9-12(30)14(32)20(44-9)27-2-7(17(23)33)1-8(29)19(27)34/h2,5-6,8-10,12-15,19-21,29-32,34H,1,3-4H2,(H2,23,33)(H,38,39)(H,40,41)(H2,22,24,25)(H2,35,36,37)/t8-,9+,10+,12+,13+,14+,15+,19-,20+,21+/m0/s1
- IUPAC Name
- {[(2R,3R,4R,5R)-2-(6-amino-9H-purin-9-yl)-5-[({[({[(2R,3S,4R,5R)-5-[(2S,3S)-5-carbamoyl-2,3-dihydroxy-1,2,3,4-tetrahydropyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
- SMILES
- [H]N([H])C(=O)C1=CN([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](OP(O)(O)=O)[C@@H]3O)N3C=NC4=C(N=CN=C34)N([H])[H])[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447659
- PubChem Substance
- 46506343
- ChemSpider
- 394690
- ZINC
- ZINC000098209251
- PDBe Ligand
- NZQ
- PDB Entries
- 1oj7 / 5yvm
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 5.26 mg/mL ALOGPS logP -1.4 ALOGPS logP -8 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 0.66 Chemaxon pKa (Strongest Basic) 4.87 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 20 Chemaxon Hydrogen Donor Count 11 Chemaxon Polar Surface Area 404.61 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 156.17 m3·mol-1 Chemaxon Polarizability 65.93 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 - 0.704 Blood Brain Barrier + 0.5677 Caco-2 permeable - 0.698 P-glycoprotein substrate Substrate 0.6868 P-glycoprotein inhibitor I Non-inhibitor 0.728 P-glycoprotein inhibitor II Non-inhibitor 0.9501 Renal organic cation transporter Non-inhibitor 0.9471 CYP450 2C9 substrate Non-substrate 0.8001 CYP450 2D6 substrate Non-substrate 0.8265 CYP450 3A4 substrate Substrate 0.5104 CYP450 1A2 substrate Non-inhibitor 0.747 CYP450 2C9 inhibitor Non-inhibitor 0.8493 CYP450 2D6 inhibitor Non-inhibitor 0.8714 CYP450 2C19 inhibitor Non-inhibitor 0.8377 CYP450 3A4 inhibitor Non-inhibitor 0.8706 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8858 Ames test Non AMES toxic 0.7878 Carcinogenicity Non-carcinogens 0.9076 Biodegradation Not ready biodegradable 0.9815 Rat acute toxicity 2.8779 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9604 hERG inhibition (predictor II) Non-inhibitor 0.6092
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 208.08519 predictedDeepCCS 1.0 (2019) [M+H]+ 209.98059 predictedDeepCCS 1.0 (2019) [M+Na]+ 216.07333 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAlcohol dehydrogenase YqhD
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- NADP-dependent ADH activity.
- Gene Name
- yqhD
- Uniprot ID
- Q46856
- Uniprot Name
- Alcohol dehydrogenase YqhD
- Molecular Weight
- 42096.71 Da
References
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:14