N-(3-METHYLBUT-2-EN-1-YL)-9H-PURIN-6-AMINE

Identification

Name
N-(3-METHYLBUT-2-EN-1-YL)-9H-PURIN-6-AMINE
Accession Number
DB08768
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
V500BB256Z
CAS number
Not Available
Weight
Average: 203.2437
Monoisotopic: 203.117095441
Chemical Formula
C10H13N5
InChI Key
HYVABZIGRDEKCD-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

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
KEGG Compound
C04083
PubChem Compound
92180
PubChem Substance
99445239
ChemSpider
83222
ChEBI
17660
ChEMBL
CHEMBL476189
HET
ZIP
PDB Entries
1w1q / 2exm / 3s1e / 3s1f / 3t4j / 4gy9

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 Solubility0.0869 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
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-2390000000-3836a99c24cf8a32a69f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014r-8930000000-b5f45607210c4529b37b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-9600000000-04ea55775df4e9dc08a0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0290000000-a07f283f03f89bd215d4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f89-4930000000-f1bfaf5db7fc3ce06347
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0api-4900000000-39e48d932cfd8df582e4
MS/MS Spectrum - , negativeLC-MS/MSsplash10-0f89-0940000000-647c7bad60abd8c5200d
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0f7a-0930000000-71d696ea4d0fd26860fb
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-01p9-0930000000-c150db9f90f6fb228a14
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-000i-2900000000-db3ee982b94510d5c9cc
MS/MS Spectrum - , positiveLC-MS/MSsplash10-000i-1910000000-b662ad480af1322298fe

Taxonomy

Description
This compound belongs to the class of organic compounds 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.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Imidazopyrimidines
Sub Class
Purines and purine derivatives
Direct Parent
6-alkylaminopurines
Alternative Parents
Secondary alkylarylamines / Aminopyrimidines and derivatives / Imidolactams / Imidazoles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
6-alkylaminopurine / Aminopyrimidine / Secondary aliphatic/aromatic amine / Pyrimidine / Imidolactam / Azole / Imidazole / Heteroaromatic compound / Secondary amine / Azacycle
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
6-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, 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 15:34 / Updated on December 01, 2017 16:09