9-Butyl-8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9h-Purin-6-Ylamine

Identification

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Name
9-Butyl-8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9h-Purin-6-Ylamine
Accession Number
DB04054  (EXPT02691)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 359.398
Monoisotopic: 359.175753178
Chemical Formula
C18H22FN5O2
InChI Key
PASRTKOWXJDFFV-UHFFFAOYSA-N
InChI
InChI=1S/C18H22FN5O2/c1-4-5-8-24-14(21-15-16(20)22-18(19)23-17(15)24)10-11-9-12(25-2)6-7-13(11)26-3/h6-7,9H,4-5,8,10H2,1-3H3,(H2,20,22,23)
IUPAC Name
9-butyl-8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-9H-purin-6-amine
SMILES
CCCCN1C(CC2=C(OC)C=CC(OC)=C2)=NC2=C(N)N=C(F)N=C12

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
448974
PubChem Substance
46507870
ChemSpider
395622
BindingDB
15383
ChEMBL
CHEMBL326651
HET
PU0
PDB Entries
1uyh

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.0383 mg/mLALOGPS
logP3.66ALOGPS
logP3.28ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)17.67ChemAxon
pKa (Strongest Basic)0.97ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area88.08 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity98.32 m3·mol-1ChemAxon
Polarizability37.19 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9649
Caco-2 permeable+0.5326
P-glycoprotein substrateSubstrate0.7239
P-glycoprotein inhibitor IInhibitor0.5583
P-glycoprotein inhibitor IIInhibitor0.8438
Renal organic cation transporterInhibitor0.5242
CYP450 2C9 substrateNon-substrate0.9067
CYP450 2D6 substrateNon-substrate0.6873
CYP450 3A4 substrateSubstrate0.668
CYP450 1A2 substrateInhibitor0.6287
CYP450 2C9 inhibitorNon-inhibitor0.6529
CYP450 2D6 inhibitorInhibitor0.7867
CYP450 2C19 inhibitorInhibitor0.5928
CYP450 3A4 inhibitorInhibitor0.5638
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7405
Ames testNon AMES toxic0.5
CarcinogenicityNon-carcinogens0.8971
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.7790 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.5964
hERG inhibition (predictor II)Inhibitor0.6947
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

Taxonomy

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
Dimethoxybenzenes / Phenoxy compounds / Anisoles / Aminopyrimidines and derivatives / Alkyl aryl ethers / 2-halopyrimidines / N-substituted imidazoles / Imidolactams / Aryl fluorides / Heteroaromatic compounds
show 5 more
Substituents
6-aminopurine / Dimethoxybenzene / P-dimethoxybenzene / Phenoxy compound / Phenol ether / Anisole / Methoxybenzene / Halopyrimidine / Alkyl aryl ether / Aminopyrimidine
show 24 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on January 02, 2020 05:23