6-(CYCLOHEXYLMETHOXY)-8-ISOPROPYL-9H-PURIN-2-AMINE

Identification

Name
6-(CYCLOHEXYLMETHOXY)-8-ISOPROPYL-9H-PURIN-2-AMINE
Accession Number
DB08247
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: 289.376
Monoisotopic: 289.190260383
Chemical Formula
C15H23N5O
InChI Key
JABXNQUXGJTKRO-UHFFFAOYSA-N
InChI
InChI=1S/C15H23N5O/c1-9(2)12-17-11-13(18-12)19-15(16)20-14(11)21-8-10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3,(H3,16,17,18,19,20)
IUPAC Name
6-(cyclohexylmethoxy)-8-(propan-2-yl)-9H-purin-2-amine
SMILES
CC(C)C1=NC2=C(OCC3CCCCC3)N=C(N)N=C2N1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCyclin-dependent kinase 2Not AvailableHuman
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
9547890
PubChem Substance
99444718
ChemSpider
7826828
ChEMBL
CHEMBL1234593
HET
N69
PDB Entries
1w8c

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 Solubility0.1 mg/mLALOGPS
logP3.35ALOGPS
logP3.47ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)9.33ChemAxon
pKa (Strongest Basic)3.65ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area89.71 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity82.4 m3·mol-1ChemAxon
Polarizability32.98 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.8702
Caco-2 permeable-0.6632
P-glycoprotein substrateSubstrate0.5131
P-glycoprotein inhibitor INon-inhibitor0.7002
P-glycoprotein inhibitor IINon-inhibitor0.7012
Renal organic cation transporterNon-inhibitor0.7181
CYP450 2C9 substrateNon-substrate0.8551
CYP450 2D6 substrateNon-substrate0.7764
CYP450 3A4 substrateSubstrate0.5248
CYP450 1A2 substrateInhibitor0.7899
CYP450 2C9 inhibitorNon-inhibitor0.6716
CYP450 2D6 inhibitorInhibitor0.5293
CYP450 2C19 inhibitorInhibitor0.6573
CYP450 3A4 inhibitorInhibitor0.6611
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5143
Ames testNon AMES toxic0.5496
CarcinogenicityNon-carcinogens0.9464
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.3606 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8113
hERG inhibition (predictor II)Non-inhibitor0.5517
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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 hypoxanthines. These are compounds containing the purine derivative 1H-purin-6(9H)-one. 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
Hypoxanthines
Alternative Parents
Aminopyrimidines and derivatives / Alkyl aryl ethers / Imidazoles / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Hypoxanthine / Alkyl aryl ether / Aminopyrimidine / Pyrimidine / Azole / Imidazole / Heteroaromatic compound / Ether / Azacycle / Primary amine
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, N...
Gene Name
CDK2
Uniprot ID
P24941
Uniprot Name
Cyclin-dependent kinase 2
Molecular Weight
33929.215 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 15:30 / Updated on December 01, 2017 16:02