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Flavin-N7 protonated-adenine dinucleotide

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Identification

Generic Name
Flavin-N7 protonated-adenine dinucleotide
DrugBank Accession Number
DB02332
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 786.5577
Monoisotopic: 786.164959487
Chemical Formula
C27H34N9O15P2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCholesterol oxidaseNot AvailableStreptomyces sp. (strain SA-COO)
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
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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 flavin nucleotides. These are nucleotides containing a flavin moiety. Flavin is a compound that contains the tricyclic isoalloxazine ring system, which bears 2 oxo groups at the 2- and 4-positions.
Kingdom
Organic compounds
Super Class
Nucleosides, nucleotides, and analogues
Class
Flavin nucleotides
Sub Class
Not Available
Direct Parent
Flavin nucleotides
Alternative Parents
Purine ribonucleoside diphosphates / Purine ribonucleoside monophosphates / Flavins / Pentose phosphates / Glycosylamines / Quinoxalines / Organic pyrophosphates / Monosaccharide phosphates / 6-aminopurines / Pyrimidones
show 17 more
Substituents
6-aminopurine / Alcohol / Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Diazanaphthalene
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
VWWQXMAJTJZDQX-UYBVJOGSSA-O
InChI
InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/p+1/t14-,15+,16+,19-,20+,21+,26+/m0/s1
IUPAC Name
9-[(2R,3R,4S,5R)-5-[({[({[(2R,3S,4S)-5-{7,8-dimethyl-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl]oxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-9H-purin-6-aminium
SMILES
CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC3=C([NH3+])N=CN=C13)C1=NC(=O)NC(=O)C1=N2

References

General References
Not Available
PubChem Compound
131704201
PubChem Substance
46507048
ChemSpider
25059042
PDBe Ligand
FAE
PDB Entries
1mxt / 1n4u / 3b3r / 3b6d

Clinical Trials

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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 Solubility2.34 mg/mLALOGPS
logP-1.1ALOGPS
logP-4.8Chemaxon
logS-2.6ALOGPS
pKa (Strongest Acidic)1.85Chemaxon
pKa (Strongest Basic)4.89Chemaxon
Physiological Charge-3Chemaxon
Hydrogen Acceptor Count18Chemaxon
Hydrogen Donor Count9Chemaxon
Polar Surface Area358.04 Å2Chemaxon
Rotatable Bond Count13Chemaxon
Refractivity187.66 m3·mol-1Chemaxon
Polarizability71.57 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.6156
Blood Brain Barrier+0.5
Caco-2 permeable-0.6995
P-glycoprotein substrateSubstrate0.6464
P-glycoprotein inhibitor INon-inhibitor0.7931
P-glycoprotein inhibitor IINon-inhibitor0.9705
Renal organic cation transporterNon-inhibitor0.9561
CYP450 2C9 substrateNon-substrate0.8093
CYP450 2D6 substrateNon-substrate0.8312
CYP450 3A4 substrateSubstrate0.5632
CYP450 1A2 substrateNon-inhibitor0.8426
CYP450 2C9 inhibitorNon-inhibitor0.8818
CYP450 2D6 inhibitorNon-inhibitor0.8636
CYP450 2C19 inhibitorNon-inhibitor0.872
CYP450 3A4 inhibitorNon-inhibitor0.7323
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8967
Ames testNon AMES toxic0.8242
CarcinogenicityNon-carcinogens0.8105
BiodegradationNot ready biodegradable0.9965
Rat acute toxicity2.5009 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9501
hERG inhibition (predictor II)Inhibitor0.578
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-209.51482
predicted
DeepCCS 1.0 (2019)
[M+H]+211.23854
predicted
DeepCCS 1.0 (2019)
[M+Na]+217.57233
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Cholesterol oxidase
Kind
Protein
Organism
Streptomyces sp. (strain SA-COO)
Pharmacological action
Unknown
General Function
Bifunctional enzyme that catalyzes the oxidation of the 3-beta-hydroxy group of cholesterol and the isomerization of the double bond of the resulting product, producing cholest-4-en-3-one. These reactions are part of a cholesterol degradation pathway that allows the bacterium to utilize cholesterol as its sole source of carbon and energy.
Specific Function
cholesterol oxidase activity
Gene Name
choA
Uniprot ID
P12676
Uniprot Name
Cholesterol oxidase
Molecular Weight
58993.275 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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:15