3-(3-Methyl-2-buten-1-yl)-3H-purin-6-amine
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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
- Weight
- Average: 203.2437
Monoisotopic: 203.117095441 - Chemical Formula
- C10H13N5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBiotin carboxylase Not Available Escherichia 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PDB Entries
- 2w6z
Clinical Trials
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
Property Value Source logP 1.05 Chemaxon pKa (Strongest Acidic) 18.22 Chemaxon pKa (Strongest Basic) 3.17 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 69.62 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 60.61 m3·mol-1 Chemaxon Polarizability 21.8 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9962 Blood Brain Barrier + 0.9404 Caco-2 permeable + 0.5715 P-glycoprotein substrate Substrate 0.5879 P-glycoprotein inhibitor I Non-inhibitor 0.8411 P-glycoprotein inhibitor II Non-inhibitor 0.5126 Renal organic cation transporter Non-inhibitor 0.6233 CYP450 2C9 substrate Non-substrate 0.8929 CYP450 2D6 substrate Non-substrate 0.8587 CYP450 3A4 substrate Non-substrate 0.5255 CYP450 1A2 substrate Inhibitor 0.7515 CYP450 2C9 inhibitor Non-inhibitor 0.7549 CYP450 2D6 inhibitor Non-inhibitor 0.7093 CYP450 2C19 inhibitor Non-inhibitor 0.7564 CYP450 3A4 inhibitor Non-inhibitor 0.8648 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5859 Ames test AMES toxic 0.8248 Carcinogenicity Non-carcinogens 0.8938 Biodegradation Not ready biodegradable 0.9751 Rat acute toxicity 2.6356 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9176 hERG inhibition (predictor II) Non-inhibitor 0.7743
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 152.9979408 predictedDarkChem Lite v0.1.0 [M-H]- 139.29448 predictedDeepCCS 1.0 (2019) [M+H]+ 153.4212408 predictedDarkChem Lite v0.1.0 [M+H]+ 141.68217 predictedDeepCCS 1.0 (2019) [M+Na]+ 153.2436408 predictedDarkChem Lite v0.1.0 [M+Na]+ 149.42256 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsBiotin 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
- 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