8-demethyl-8-dimethylamino-flavin-adenine-dinucleotide
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Identification
- Generic Name
- 8-demethyl-8-dimethylamino-flavin-adenine-dinucleotide
- DrugBank Accession Number
- DB03482
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 814.591
Monoisotopic: 814.183683556 - Chemical Formula
- C28H36N10O15P2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism Up-hydroxybenzoate hydroxylase Not Available Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228) - 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 (3'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (3'->5')-phosphodiester linkage.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- (3'->5')-dinucleotides and analogues
- Sub Class
- (3'->5')-dinucleotides
- Direct Parent
- (3'->5')-dinucleotides
- Alternative Parents
- Purine ribonucleoside diphosphates / Purine ribonucleoside monophosphates / Alloxazines and isoalloxazines / Pentose phosphates / Glycosylamines / 6-aminopurines / Quinoxalines / Monosaccharide phosphates / Organic pyrophosphates / Dialkylarylamines show 18 more
- Substituents
- (3'->5')-dinucleotide / 6-aminopurine / Alcohol / Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid show 42 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
- UXOZEHHQWXVTPI-MZWSMYJRSA-N
- InChI
- InChI=1S/C28H36N10O15P2/c1-11-4-12-14(5-13(11)36(2)3)37(25-19(33-12)26(44)35-28(45)34-25)6-15(39)20(41)16(40)7-50-54(46,47)53-55(48,49)51-8-17-21(42)22(43)27(52-17)38-10-32-18-23(29)30-9-31-24(18)38/h4-5,9-10,15-17,20-22,27,39-43H,6-8H2,1-3H3,(H,46,47)(H,48,49)(H2,29,30,31)(H,35,44,45)/t15-,16+,17+,20-,21+,22+,27+/m0/s1
- IUPAC Name
- {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[(2R,3S,4S)-5-[8-(dimethylamino)-7-methyl-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid
- SMILES
- [H]N([H])C1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN4C5=C(C=C(C)C(=C5)N(C)C)N=C5C(=O)N([H])C(=O)N=C45)[C@@H](O)[C@H]3O)C2=NC=N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5289282
- PubChem Substance
- 46506647
- ChemSpider
- 4451277
- ZINC
- ZINC000098209358
- PDBe Ligand
- RFL
- PDB Entries
- 1d7l
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 4.34 mg/mL ALOGPS logP -0.71 ALOGPS logP -6.1 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 1.86 Chemaxon pKa (Strongest Basic) 4.95 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 20 Chemaxon Hydrogen Donor Count 9 Chemaxon Polar Surface Area 359.66 Å2 Chemaxon Rotatable Bond Count 14 Chemaxon Refractivity 186.82 m3·mol-1 Chemaxon Polarizability 74.31 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 - 0.5481 Blood Brain Barrier - 0.7758 Caco-2 permeable - 0.6662 P-glycoprotein substrate Substrate 0.7508 P-glycoprotein inhibitor I Non-inhibitor 0.7055 P-glycoprotein inhibitor II Non-inhibitor 0.9596 Renal organic cation transporter Non-inhibitor 0.9561 CYP450 2C9 substrate Non-substrate 0.8024 CYP450 2D6 substrate Non-substrate 0.8114 CYP450 3A4 substrate Substrate 0.6443 CYP450 1A2 substrate Non-inhibitor 0.8139 CYP450 2C9 inhibitor Non-inhibitor 0.8374 CYP450 2D6 inhibitor Non-inhibitor 0.8456 CYP450 2C19 inhibitor Non-inhibitor 0.8548 CYP450 3A4 inhibitor Non-inhibitor 0.7856 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9032 Ames test Non AMES toxic 0.7616 Carcinogenicity Non-carcinogens 0.8192 Biodegradation Not ready biodegradable 0.991 Rat acute toxicity 2.3882 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9378 hERG inhibition (predictor II) Inhibitor 0.6879
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 217.92924 predictedDeepCCS 1.0 (2019) [M+H]+ 219.82463 predictedDeepCCS 1.0 (2019) [M+Na]+ 225.9666 predictedDeepCCS 1.0 (2019)
Targets
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1. Detailsp-hydroxybenzoate hydroxylase
- Kind
- Protein
- Organism
- Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)
- Pharmacological action
- Unknown
- General Function
- Monooxygenase activity
- Specific Function
- Not Available
- Gene Name
- pobA
- Uniprot ID
- P20586
- Uniprot Name
- p-hydroxybenzoate hydroxylase
- Molecular Weight
- 44323.175 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52