3-Methyladenine
Identification
- Name
- 3-Methyladenine
- Accession Number
- DB04104
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 3-Methyladenine (DB04104)
- Weight
- Average: 149.1533
Monoisotopic: 149.070145249 - Chemical Formula
- C6H7N5
- Synonyms
- 3-methyl-3H-adenine
- 3-methyladenine
- 6-amino-3-methylpurine
Pharmacology
Accelerate your drug discovery research with the industry’s only fully connected ADMET dataset, ideal for:Accelerate your drug discovery research with our fully connected ADMET dataset- Indication
- Not Available
- Contraindications & Blackbox Warnings
Contraindications & Blackbox WarningsWith our commercial data, access important information on dangerous risks, contraindications, and adverse effects.Our Blackbox Warnings cover Risks, Contraindications, and Adverse Effects- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UDNA-3-methyladenine glycosylase 1 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
Reduce medical errorsand improve treatment outcomes with our comprehensive & structured data on drug adverse effects.Reduce medical errors & improve treatment outcomes with our adverse effects data- Toxicity
- Not Available
- Affected organisms
- 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
- 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
- methyladenine (CHEBI:38635) / a purine base (3-Methyl-Adenines)
Chemical Identifiers
- UNII
- DR88TV7SNU
- CAS number
- 5142-23-4
- InChI Key
- FSASIHFSFGAIJM-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3
- IUPAC Name
- 3-methyl-3H-purin-6-amine
- SMILES
- CN1C=NC(N)=C2N=CN=C12
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0011600
- KEGG Compound
- C00913
- PubChem Compound
- 1673
- PubChem Substance
- 46506534
- ChemSpider
- 1610
- ChEBI
- 38635
- ChEMBL
- CHEMBL292268
- ZINC
- ZINC000100003619
- PDBe Ligand
- ADK
- PDB Entries
- 1p7m / 2ofi / 4ai5 / 4aia / 5cld / 5cle
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 Water Solubility 1.81 mg/mL ALOGPS logP -1.1 ALOGPS logP -0.31 ChemAxon logS -1.9 ALOGPS pKa (Strongest Acidic) 17.31 ChemAxon pKa (Strongest Basic) 2.26 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 0 ChemAxon Refractivity 41.5 m3·mol-1 ChemAxon Polarizability 14.48 Å3 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter No ChemAxon Veber's Rule No ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9901 Blood Brain Barrier + 0.9522 Caco-2 permeable + 0.7453 P-glycoprotein substrate Non-substrate 0.7131 P-glycoprotein inhibitor I Non-inhibitor 0.9698 P-glycoprotein inhibitor II Non-inhibitor 0.8409 Renal organic cation transporter Non-inhibitor 0.7624 CYP450 2C9 substrate Non-substrate 0.8553 CYP450 2D6 substrate Non-substrate 0.8664 CYP450 3A4 substrate Non-substrate 0.6879 CYP450 1A2 substrate Inhibitor 0.7885 CYP450 2C9 inhibitor Non-inhibitor 0.9766 CYP450 2D6 inhibitor Non-inhibitor 0.6641 CYP450 2C19 inhibitor Non-inhibitor 0.7399 CYP450 3A4 inhibitor Non-inhibitor 0.7759 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7544 Ames test AMES toxic 0.9349 Carcinogenicity Non-carcinogens 0.9413 Biodegradation Not ready biodegradable 0.9558 Rat acute toxicity 2.5638 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9426 hERG inhibition (predictor II) Non-inhibitor 0.8451
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Targets
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- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Hydrolysis of the deoxyribose N-glycosidic bond to excise 3-methyladenine from the damaged DNA polymer formed by alkylation lesions.
- Gene Name
- tag
- Uniprot ID
- P05100
- Uniprot Name
- DNA-3-methyladenine glycosylase 1
- Molecular Weight
- 21099.98 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
Drug created on June 13, 2005 13:24 / Updated on June 12, 2020 16:52