8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-9H-

Identification

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Name
8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-9H-
Accession Number
DB08436
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: 325.3651
Monoisotopic: 325.153874877
Chemical Formula
C17H19N5O2
InChI Key
JCDXXNIRWRRGBX-UHFFFAOYSA-N
InChI
InChI=1S/C17H19N5O2/c1-2-3-6-22-14(21-15-16(18)19-9-20-17(15)22)8-11-4-5-12-13(7-11)24-10-23-12/h4-5,7,9H,2-3,6,8,10H2,1H3,(H2,18,19,20)
IUPAC Name
8-(2H-1,3-benzodioxol-5-ylmethyl)-9-butyl-9H-purin-6-amine
SMILES
CCCCN1C(CC2=CC3=C(OCO3)C=C2)=NC2=C(N)N=CN=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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
448968
PubChem Substance
99444907
ChemSpider
395616
BindingDB
15377
ChEMBL
CHEMBL326564
HET
PU6
PDB Entries
1uy9

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 Solubility0.204 mg/mLALOGPS
logP2.94ALOGPS
logP2.6ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)18.6ChemAxon
pKa (Strongest Basic)5.07ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area88.08 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity90.3 m3·mol-1ChemAxon
Polarizability35.02 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9974
Blood Brain Barrier+0.9503
Caco-2 permeable+0.5
P-glycoprotein substrateSubstrate0.6554
P-glycoprotein inhibitor INon-inhibitor0.7342
P-glycoprotein inhibitor IINon-inhibitor0.6398
Renal organic cation transporterInhibitor0.5
CYP450 2C9 substrateNon-substrate0.9009
CYP450 2D6 substrateNon-substrate0.7683
CYP450 3A4 substrateNon-substrate0.5608
CYP450 1A2 substrateInhibitor0.7822
CYP450 2C9 inhibitorNon-inhibitor0.7445
CYP450 2D6 inhibitorInhibitor0.8964
CYP450 2C19 inhibitorNon-inhibitor0.528
CYP450 3A4 inhibitorInhibitor0.9059
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9079
Ames testAMES toxic0.5663
CarcinogenicityNon-carcinogens0.8815
BiodegradationNot ready biodegradable0.9674
Rat acute toxicity2.5312 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7031
hERG inhibition (predictor II)Non-inhibitor0.6612
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
Benzodioxoles / Aminopyrimidines and derivatives / N-substituted imidazoles / Imidolactams / Benzenoids / Heteroaromatic compounds / Oxacyclic compounds / Azacyclic compounds / Acetals / Primary amines
show 2 more
Substituents
6-aminopurine / Benzodioxole / Aminopyrimidine / N-substituted imidazole / Imidolactam / Benzenoid / Pyrimidine / Azole / Heteroaromatic compound / Imidazole
show 12 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 September 15, 2010 15:31 / Updated on June 04, 2019 06:58