Identification
Name2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE
Accession NumberDB06948
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 323.3922
Monoisotopic: 323.174610319
Chemical FormulaC18H21N5O
InChI KeyXWWRLKIBRPJQJX-UHFFFAOYSA-N
InChI
InChI=1S/C18H21N5O/c1-3-7-13(8-4-1)11-24-17-15-16(20-12-19-15)22-18(23-17)21-14-9-5-2-6-10-14/h2,5-6,9-10,12-13H,1,3-4,7-8,11H2,(H2,19,20,21,22,23)
IUPAC Name
6-(cyclohexylmethoxy)-N-phenyl-7H-purin-2-amine
SMILES
C(OC1=C2NC=NC2=NC(NC2=CC=CC=C2)=N1)C1CCCCC1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Cyclin-A2ProteinunknownNot AvailableHumanP20248 details
Cyclin-dependent kinase 2ProteinunknownNot AvailableHumanP24941 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0205 mg/mLALOGPS
logP4.54ALOGPS
logP4.33ChemAxon
logS-4.2ALOGPS
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
Refractivity94.16 m3·mol-1ChemAxon
Polarizability35.97 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9957
Blood Brain Barrier+0.9706
Caco-2 permeable-0.6761
P-glycoprotein substrateNon-substrate0.5768
P-glycoprotein inhibitor INon-inhibitor0.5968
P-glycoprotein inhibitor IIInhibitor0.5476
Renal organic cation transporterNon-inhibitor0.579
CYP450 2C9 substrateNon-substrate0.8297
CYP450 2D6 substrateNon-substrate0.7481
CYP450 3A4 substrateNon-substrate0.5527
CYP450 1A2 substrateInhibitor0.8075
CYP450 2C9 inhibitorNon-inhibitor0.5416
CYP450 2D6 inhibitorNon-inhibitor0.5648
CYP450 2C19 inhibitorInhibitor0.7679
CYP450 3A4 inhibitorInhibitor0.7025
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6466
Ames testNon AMES toxic0.5462
CarcinogenicityNon-carcinogens0.963
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.2432 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.599
hERG inhibition (predictor II)Non-inhibitor0.6645
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities 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.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassImidazopyrimidines
Direct ParentHypoxanthines
Alternative ParentsAniline and substituted anilines / Aminopyrimidines and derivatives / Alkyl aryl ethers / Imidazoles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
SubstituentsHypoxanthine / Aniline or substituted anilines / Alkyl aryl ether / Aminopyrimidine / Monocyclic benzene moiety / Benzenoid / Pyrimidine / Azole / Heteroaromatic compound / Imidazole
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot 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, NPAT, EZH2. Interacts with cyclins A, B1, B3, D, or E. Triggers duplication of centrosomes and DNA. Acts at the G1-S transition to promote the E2F transcriptional program and the initiation of DNA synt...
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 15:17 / Updated on June 11, 2017 21:03