1-[(2-Amino-6,9-Dihydro-1h-Purin-6-Yl)Oxy]-3-Methyl-2-Butanol

Identification

Name
1-[(2-Amino-6,9-Dihydro-1h-Purin-6-Yl)Oxy]-3-Methyl-2-Butanol
Accession Number
DB03663  (EXPT02125)
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: 235.2425
Monoisotopic: 235.106924685
Chemical Formula
C10H13N5O2
InChI Key
BEXUQVHWMLPYKY-UHFFFAOYSA-N
InChI
InChI=1S/C10H13N5O2/c1-5(2)6(16)3-17-9-7-8(13-4-12-7)14-10(11)15-9/h4-5H,3H2,1-2H3,(H3,11,12,13,14,15)
IUPAC Name
1-[(2-amino-7H-purin-6-yl)oxy]-3-methylbutan-2-one
SMILES
CC(C)C(=O)COC1=NC(N)=NC2=C1NC=N2

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
445940
PubChem Substance
46507551
ChemSpider
393421
BindingDB
5482
ChEMBL
CHEMBL272690
HET
MBP
PDB Entries
1gz8

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 Solubility1.58 mg/mLALOGPS
logP0.62ALOGPS
logP1ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)10.19ChemAxon
pKa (Strongest Basic)3.08ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area106.78 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity63.47 m3·mol-1ChemAxon
Polarizability23.53 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9672
Caco-2 permeable-0.6529
P-glycoprotein substrateNon-substrate0.5139
P-glycoprotein inhibitor INon-inhibitor0.7938
P-glycoprotein inhibitor IINon-inhibitor0.9059
Renal organic cation transporterNon-inhibitor0.8435
CYP450 2C9 substrateNon-substrate0.8792
CYP450 2D6 substrateNon-substrate0.7735
CYP450 3A4 substrateSubstrate0.5482
CYP450 1A2 substrateNon-inhibitor0.5237
CYP450 2C9 inhibitorNon-inhibitor0.8506
CYP450 2D6 inhibitorNon-inhibitor0.8258
CYP450 2C19 inhibitorNon-inhibitor0.7112
CYP450 3A4 inhibitorNon-inhibitor0.8933
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8932
Ames testNon AMES toxic0.5422
CarcinogenicityNon-carcinogens0.9381
BiodegradationNot ready biodegradable0.9907
Rat acute toxicity2.3242 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.982
hERG inhibition (predictor II)Non-inhibitor0.9236
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 / Ketones / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Hypoxanthine / Alkyl aryl ether / Aminopyrimidine / Pyrimidine / Azole / Heteroaromatic compound / Imidazole / Ketone / Ether / Azacycle
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. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
  3. 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 December 01, 2017 15:17