8-Benzo[1,3]Dioxol-,5-Ylmethyl-9-Butyl-2-Fluoro-9h-Purin-6-Ylamine

Identification

Generic Name
8-Benzo[1,3]Dioxol-,5-Ylmethyl-9-Butyl-2-Fluoro-9h-Purin-6-Ylamine
DrugBank Accession Number
DB04254
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 343.3555
Monoisotopic: 343.14445305
Chemical Formula
C17H18FN5O2
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
Improve clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events & improve clinical decision support.
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UHeat shock protein HSP 90-alphaNot AvailableHumans
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
Adverseeffects
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.
Learn more
Improve decision support & research outcomes with our structured adverse effects data.
Learn more
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 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Imidazopyrimidines
Sub Class
Purines and purine derivatives
Direct Parent
6-aminopurines
Alternative Parents
Benzodioxoles / Aminopyrimidines and derivatives / 2-halopyrimidines / N-substituted imidazoles / Imidolactams / Benzenoids / Aryl fluorides / Heteroaromatic compounds / Oxacyclic compounds / Azacyclic compounds
show 5 more
Substituents
2-halopyrimidine / 6-aminopurine / Acetal / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Azole
show 18 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
ARWHTQLGMWHTAZ-UHFFFAOYSA-N
InChI
InChI=1S/C17H18FN5O2/c1-2-3-6-23-13(20-14-15(19)21-17(18)22-16(14)23)8-10-4-5-11-12(7-10)25-9-24-11/h4-5,7H,2-3,6,8-9H2,1H3,(H2,19,21,22)
IUPAC Name
8-(2H-1,3-benzodioxol-5-ylmethyl)-9-butyl-2-fluoro-9H-purin-6-amine
SMILES
CCCCN1C(CC2=CC3=C(OCO3)C=C2)=NC2=C(N)N=C(F)N=C12

References

General References
Not Available
PubChem Compound
448976
PubChem Substance
46505731
ChemSpider
395624
BindingDB
15385
ChEMBL
CHEMBL109822
ZINC
ZINC000003833895
PDBe Ligand
PUX
PDB Entries
1uyk

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.162 mg/mLALOGPS
logP2.96ALOGPS
logP3.22ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)17.68ChemAxon
pKa (Strongest Basic)1.03ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area88.08 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity91.16 m3·mol-1ChemAxon
Polarizability35.18 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9087
Caco-2 permeable-0.5137
P-glycoprotein substrateSubstrate0.6585
P-glycoprotein inhibitor INon-inhibitor0.6388
P-glycoprotein inhibitor IINon-inhibitor0.5767
Renal organic cation transporterNon-inhibitor0.5621
CYP450 2C9 substrateNon-substrate0.9292
CYP450 2D6 substrateNon-substrate0.7763
CYP450 3A4 substrateNon-substrate0.5521
CYP450 1A2 substrateInhibitor0.8046
CYP450 2C9 inhibitorNon-inhibitor0.7217
CYP450 2D6 inhibitorInhibitor0.7992
CYP450 2C19 inhibitorInhibitor0.5512
CYP450 3A4 inhibitorInhibitor0.8763
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8966
Ames testNon AMES toxic0.5076
CarcinogenicityNon-carcinogens0.8619
BiodegradationNot ready biodegradable0.9971
Rat acute toxicity2.6111 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5236
hERG inhibition (predictor II)Non-inhibitor0.5899
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Drugtargets2
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Tpr domain binding
Specific Function
Molecular chaperone that promotes the maturation, structural maintenance and proper regulation of specific target proteins involved for instance in cell cycle control and signal transduction. Under...
Gene Name
HSP90AA1
Uniprot ID
P07900
Uniprot Name
Heat shock protein HSP 90-alpha
Molecular Weight
84659.015 Da
References
  1. 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 on June 13, 2005 13:24 / Updated on June 12, 2020 16:52