6-CYCLOHEXYLMETHOXY-2-(3'-CHLOROANILINO) PURINE

Identification

Name
6-CYCLOHEXYLMETHOXY-2-(3'-CHLOROANILINO) PURINE
Accession Number
DB07203
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: 357.837
Monoisotopic: 357.135637994
Chemical Formula
C18H20ClN5O
InChI Key
OUEGMEMDEAOAEG-UHFFFAOYSA-N
InChI
InChI=1S/C18H20ClN5O/c19-13-7-4-8-14(9-13)22-18-23-16-15(20-11-21-16)17(24-18)25-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H2,20,21,22,23,24)
IUPAC Name
N-(3-chlorophenyl)-6-(cyclohexylmethoxy)-7H-purin-2-amine
SMILES
ClC1=CC=CC(NC2=NC(OCC3CCCCC3)=C3NC=NC3=N2)=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCyclin-A2Not AvailableHuman
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
4565
PubChem Substance
99443674
ChemSpider
4405
BindingDB
5531
ChEMBL
CHEMBL341273
HET
6CP
PDB Entries
1h1r

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 Solubility0.0096 mg/mLALOGPS
logP5.1ALOGPS
logP4.93ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)9.88ChemAxon
pKa (Strongest Basic)2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area75.72 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity98.96 m3·mol-1ChemAxon
Polarizability38.03 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9963
Blood Brain Barrier+0.9636
Caco-2 permeable-0.6706
P-glycoprotein substrateNon-substrate0.5857
P-glycoprotein inhibitor INon-inhibitor0.6054
P-glycoprotein inhibitor IIInhibitor0.6608
Renal organic cation transporterNon-inhibitor0.5469
CYP450 2C9 substrateNon-substrate0.8347
CYP450 2D6 substrateNon-substrate0.7584
CYP450 3A4 substrateSubstrate0.5169
CYP450 1A2 substrateInhibitor0.8566
CYP450 2C9 inhibitorNon-inhibitor0.5792
CYP450 2D6 inhibitorNon-inhibitor0.7724
CYP450 2C19 inhibitorInhibitor0.6883
CYP450 3A4 inhibitorInhibitor0.7792
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6949
Ames testNon AMES toxic0.5479
CarcinogenicityNon-carcinogens0.9446
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.3924 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5115
hERG inhibition (predictor II)Non-inhibitor0.6021
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 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
Aniline and substituted anilines / Chlorobenzenes / Aminopyrimidines and derivatives / Alkyl aryl ethers / Aryl chlorides / Imidazoles / Heteroaromatic compounds / Secondary amines / Azacyclic compounds / Organopnictogen compounds
show 2 more
Substituents
Hypoxanthine / Aniline or substituted anilines / Alkyl aryl ether / Aminopyrimidine / Chlorobenzene / Halobenzene / Aryl chloride / Aryl halide / Monocyclic benzene moiety / Benzenoid
show 17 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Essential for the control of the cell cycle at the G1/S (start) and the G2/M (mitosis) transitions.
Gene Name
CCNA2
Uniprot ID
P20248
Uniprot Name
Cyclin-A2
Molecular Weight
48550.365 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]
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 15:19 / Updated on December 01, 2017 15:47