NAV

3-(3-Methyl-2-buten-1-yl)-3H-purin-6-amine

Identification

Generic Name
3-(3-Methyl-2-buten-1-yl)-3H-purin-6-amine
DrugBank Accession Number
DB08074
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 203.2437
Monoisotopic: 203.117095441
Chemical Formula
C10H13N5
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UBiotin carboxylaseNot AvailableEscherichia coli (strain K12)
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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. 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-aminopurines
Alternative Parents
Aminopyrimidines and derivatives / Imidolactams / Imidazoles / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
6-aminopurine / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative / Imidazole / Imidolactam
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
6-aminopurines (CHEBI:9658)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
BEPGTHDUUROBHM-UHFFFAOYSA-N
InChI
InChI=1S/C10H13N5/c1-7(2)3-4-15-6-14-9(11)8-10(15)13-5-12-8/h3,5-6H,4,11H2,1-2H3
IUPAC Name
3-(3-methylbut-2-en-1-yl)-3H-purin-6-amine
SMILES
CC(C)=CCN1C=NC(N)=C2N=CN=C12

References

General References
Not Available
KEGG Compound
C08435
PubChem Compound
45070
PubChem Substance
99444545
ChemSpider
41001
BindingDB
32651
ChEBI
9658
ZINC
ZINC000000002209
PDBe Ligand
L21
PDB Entries
2w6z

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
logP1.05Chemaxon
pKa (Strongest Acidic)18.22Chemaxon
pKa (Strongest Basic)3.17Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area69.62 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity60.61 m3·mol-1Chemaxon
Polarizability21.8 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9962
Blood Brain Barrier+0.9404
Caco-2 permeable+0.5715
P-glycoprotein substrateSubstrate0.5879
P-glycoprotein inhibitor INon-inhibitor0.8411
P-glycoprotein inhibitor IINon-inhibitor0.5126
Renal organic cation transporterNon-inhibitor0.6233
CYP450 2C9 substrateNon-substrate0.8929
CYP450 2D6 substrateNon-substrate0.8587
CYP450 3A4 substrateNon-substrate0.5255
CYP450 1A2 substrateInhibitor0.7515
CYP450 2C9 inhibitorNon-inhibitor0.7549
CYP450 2D6 inhibitorNon-inhibitor0.7093
CYP450 2C19 inhibitorNon-inhibitor0.7564
CYP450 3A4 inhibitorNon-inhibitor0.8648
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5859
Ames testAMES toxic0.8248
CarcinogenicityNon-carcinogens0.8938
BiodegradationNot ready biodegradable0.9751
Rat acute toxicity2.6356 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9176
hERG inhibition (predictor II)Non-inhibitor0.7743
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-MSsplash10-00b9-3900000000-e1e3d10e56249c29a8c7
MS/MS Spectrum - , positiveLC-MS/MSsplash10-000i-0900000000-c1a9930fe52c1c2d880d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-12df0f0875e93604e65e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0390000000-63230107349f868f39d6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udr-2590000000-1f2431b0eddcadcf93f2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-3a15c56d2d85b868f09a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kf-9700000000-59fc4b1155787b1cd9e1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a5c-4900000000-7ef9023d3f212732b11a
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-152.9979408
predicted
DarkChem Lite v0.1.0
[M-H]-139.29448
predicted
DeepCCS 1.0 (2019)
[M+H]+153.4212408
predicted
DarkChem Lite v0.1.0
[M+H]+141.68217
predicted
DeepCCS 1.0 (2019)
[M+Na]+153.2436408
predicted
DarkChem Lite v0.1.0
[M+Na]+149.42256
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Biotin carboxylase
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
This protein is a component of the acetyl coenzyme A carboxylase complex; first, biotin carboxylase catalyzes the carboxylation of the carrier protein and then the transcarboxylase transfers the ca...
Gene Name
accC
Uniprot ID
P24182
Uniprot Name
Biotin carboxylase
Molecular Weight
49320.32 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. [Article]

Drug created at September 15, 2010 21:28 / Updated at June 12, 2020 16:52