NAV

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

Identification

Generic Name
9-Butyl-8-(2,5-Dimethoxy-Benzyl)-9h-Purin-6-Ylamine
DrugBank Accession Number
DB02359
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 341.4075
Monoisotopic: 341.185175005
Chemical Formula
C18H23N5O2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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
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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 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 / N-substituted imidazoles / Imidolactams / Heteroaromatic compounds / Azacyclic compounds / Primary amines
show 2 more
Substituents
6-aminopurine / Alkyl aryl ether / Amine / Aminopyrimidine / Anisole / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Dimethoxybenzene
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
PPFZLLAIQRZNJE-UHFFFAOYSA-N
InChI
InChI=1S/C18H23N5O2/c1-4-5-8-23-15(22-16-17(19)20-11-21-18(16)23)10-12-9-13(24-2)6-7-14(12)25-3/h6-7,9,11H,4-5,8,10H2,1-3H3,(H2,19,20,21)
IUPAC Name
9-butyl-8-[(2,5-dimethoxyphenyl)methyl]-9H-purin-6-amine
SMILES
CCCCN1C(CC2=CC(OC)=CC=C2OC)=NC2=C(N)N=CN=C12

References

General References
Not Available
PubChem Compound
448969
PubChem Substance
46507270
ChemSpider
395617
BindingDB
15378
ChEMBL
CHEMBL113194
ZINC
ZINC000003832018
PDBe Ligand
PU7
PDB Entries
1uyc

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 Solubility0.0618 mg/mLALOGPS
logP2.92ALOGPS
logP2.66Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)18.56Chemaxon
pKa (Strongest Basic)3.71Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area88.08 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity97.46 m3·mol-1Chemaxon
Polarizability37.03 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+0.9861
Caco-2 permeable+0.5553
P-glycoprotein substrateSubstrate0.7208
P-glycoprotein inhibitor INon-inhibitor0.5345
P-glycoprotein inhibitor IIInhibitor0.8053
Renal organic cation transporterInhibitor0.5895
CYP450 2C9 substrateNon-substrate0.8706
CYP450 2D6 substrateNon-substrate0.6792
CYP450 3A4 substrateSubstrate0.6762
CYP450 1A2 substrateInhibitor0.6026
CYP450 2C9 inhibitorNon-inhibitor0.6155
CYP450 2D6 inhibitorInhibitor0.867
CYP450 2C19 inhibitorNon-inhibitor0.6424
CYP450 3A4 inhibitorInhibitor0.6573
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7562
Ames testAMES toxic0.5188
CarcinogenicityNon-carcinogens0.9209
BiodegradationNot ready biodegradable0.9972
Rat acute toxicity2.7502 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5923
hERG inhibition (predictor II)Inhibitor0.663
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/MSsplash10-0006-0009000000-a86af3e495ca8c27f7e6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0219000000-f866e9726485d33d8973
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-3a367a60cbe9f2b583f3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001l-0976000000-4abdceed964e7956d9e5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01r2-0393000000-b23a54aa475c61e83220
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00nr-0971000000-e3a12a7c4f996215f4c6
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-180.22902
predicted
DeepCCS 1.0 (2019)
[M+H]+182.587
predicted
DeepCCS 1.0 (2019)
[M+Na]+189.1059
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Heat shock protein HSP 90-alpha
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 at June 13, 2005 13:24 / Updated at July 02, 2020 13:15