Identification
NameN-(3-METHYLBUT-2-EN-1-YL)-9H-PURIN-6-AMINE
Accession NumberDB08768
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
UNIIV500BB256Z
CAS numberNot Available
WeightAverage: 203.2437
Monoisotopic: 203.117095441
Chemical FormulaC10H13N5
InChI KeyHYVABZIGRDEKCD-UHFFFAOYSA-N
InChI
InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15)
IUPAC Name
N-(3-methylbut-2-en-1-yl)-9H-purin-6-amine
SMILES
CC(C)=CCNC1=C2N=CNC2=NC=N1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
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 Solubility0.0869 mg/mLALOGPS
logP1.2ALOGPS
logP1.13ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)9.87ChemAxon
pKa (Strongest Basic)5.06ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.49 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity61.21 m3·mol-1ChemAxon
Polarizability22.1 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9933
Blood Brain Barrier+0.8876
Caco-2 permeable-0.6008
P-glycoprotein substrateSubstrate0.651
P-glycoprotein inhibitor INon-inhibitor0.66
P-glycoprotein inhibitor IIInhibitor0.5
Renal organic cation transporterNon-inhibitor0.6938
CYP450 2C9 substrateNon-substrate0.8648
CYP450 2D6 substrateNon-substrate0.821
CYP450 3A4 substrateNon-substrate0.5858
CYP450 1A2 substrateInhibitor0.9106
CYP450 2C9 inhibitorNon-inhibitor0.907
CYP450 2D6 inhibitorNon-inhibitor0.8765
CYP450 2C19 inhibitorNon-inhibitor0.9026
CYP450 3A4 inhibitorNon-inhibitor0.8308
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6893
Ames testNon AMES toxic0.5685
CarcinogenicityNon-carcinogens0.8829
BiodegradationNot ready biodegradable0.9861
Rat acute toxicity2.8113 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8978
hERG inhibition (predictor II)Non-inhibitor0.8155
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-TOF , negativesplash10-0f89-0940000000-647c7bad60abd8c5200dView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0f7a-0930000000-71d696ea4d0fd26860fbView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-01p9-0930000000-c150db9f90f6fb228a14View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-000i-2900000000-db3ee982b94510d5c9ccView in MoNA
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-000i-1910000000-b662ad480af1322298feView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-2390000000-3836a99c24cf8a32a69fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014r-8930000000-b5f45607210c4529b37bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9600000000-04ea55775df4e9dc08a0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0290000000-a07f283f03f89bd215d4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f89-4930000000-f1bfaf5db7fc3ce06347View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0api-4900000000-39e48d932cfd8df582e4View in MoNA
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as 6-alkylaminopurines. These are compounds that contain an alkylamine group attached at the 6-position of a purine. 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 Parent6-alkylaminopurines
Alternative ParentsSecondary alkylarylamines / Aminopyrimidines and derivatives / Imidolactams / Imidazoles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
Substituents6-alkylaminopurine / Secondary aliphatic/aromatic amine / Aminopyrimidine / Imidolactam / Pyrimidine / Heteroaromatic compound / Imidazole / Azole / Azacycle / Organic nitrogen compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors6-isopentenylaminopurine (CHEBI:17660 ) / Cytokinins (C04083 ) / a small molecule (CPD-4209 )

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, 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
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 15:34 / Updated on June 11, 2017 21:20