3-Methyladenine

Identification

Generic Name
3-Methyladenine
DrugBank Accession Number
DB04104
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 149.1533
Monoisotopic: 149.070145249
Chemical Formula
C6H7N5
Synonyms
  • 3-methyl-3H-adenine
  • 3-methyladenine
  • 6-amino-3-methylpurine

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UDNA-3-methyladenine glycosylase 1Not 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
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)
Affected organisms
Not Available

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
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

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
Water Solubility1.81 mg/mLALOGPS
logP-1.1ALOGPS
logP-0.31Chemaxon
logS-1.9ALOGPS
pKa (Strongest Acidic)17.31Chemaxon
pKa (Strongest Basic)2.26Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area69.62 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity41.5 m3·mol-1Chemaxon
Polarizability14.48 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9901
Blood Brain Barrier+0.9522
Caco-2 permeable+0.7453
P-glycoprotein substrateNon-substrate0.7131
P-glycoprotein inhibitor INon-inhibitor0.9698
P-glycoprotein inhibitor IINon-inhibitor0.8409
Renal organic cation transporterNon-inhibitor0.7624
CYP450 2C9 substrateNon-substrate0.8553
CYP450 2D6 substrateNon-substrate0.8664
CYP450 3A4 substrateNon-substrate0.6879
CYP450 1A2 substrateInhibitor0.7885
CYP450 2C9 inhibitorNon-inhibitor0.9766
CYP450 2D6 inhibitorNon-inhibitor0.6641
CYP450 2C19 inhibitorNon-inhibitor0.7399
CYP450 3A4 inhibitorNon-inhibitor0.7759
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7544
Ames testAMES toxic0.9349
CarcinogenicityNon-carcinogens0.9413
BiodegradationNot ready biodegradable0.9558
Rat acute toxicity2.5638 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9426
hERG inhibition (predictor II)Non-inhibitor0.8451
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
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (1 TMS)GC-MSsplash10-0a4i-4980000000-d3e94e4150e2b870d9b2
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (1 TMS)GC-MSsplash10-0a4i-3890000000-235f39119df7c967e9ba
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)GC-MSsplash10-0a4i-2980000000-251ceed13f156eff1fc4
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (1 TMS)GC-MSsplash10-0ab9-9760000000-e3d1a7f774e6bfb718ae
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00dj-6900000000-26ef3d4c1c9edc2697ef
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0a4i-4980000000-d3e94e4150e2b870d9b2
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0a4i-3890000000-235f39119df7c967e9ba
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0a4i-2980000000-251ceed13f156eff1fc4
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0ab9-9760000000-e3d1a7f774e6bfb718ae
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, PositiveLC-MS/MSsplash10-0udi-0900000000-b32577a48ebafc94ae9a
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, PositiveLC-MS/MSsplash10-0udi-1900000000-485f684fffa023d0050e
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, PositiveLC-MS/MSsplash10-0udi-4900000000-6b3b3dd2f2f2d875bf14
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, PositiveLC-MS/MSsplash10-0a59-9800000000-fe6c9700b9c081b8697a
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, PositiveLC-MS/MSsplash10-0udi-1900000000-b4a28f0f1bd551992615
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , PositiveLC-MS/MSsplash10-0udi-0900000000-8db506e73a05ea922d94
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 30V, PositiveLC-MS/MSsplash10-0udi-0900000000-f67b128eb2b6ac7139b4
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0udi-0900000000-b32577a48ebafc94ae9a
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0udi-1900000000-485f684fffa023d0050e
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0udi-4900000000-49dc94a0b10083c8230f
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0a59-9800000000-fe6c9700b9c081b8697a
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0udi-1900000000-b4a28f0f1bd551992615
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0udi-0900000000-8db506e73a05ea922d94
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0udi-0900000000-f67b128eb2b6ac7139b4
MS/MS Spectrum - , positiveLC-MS/MSsplash10-0udi-0900000000-e564522269418ab462fb
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-a601ffd321e21de435c6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-bb6f52778e07b9cd2347
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-1900000000-1bbbaf89bb265b922340
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-2900000000-43beee53ab153d251d71
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dm-9400000000-696bf2eebcba346a48e1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-9100000000-5960b20518aae80fe5e8
1H NMR Spectrum1D NMRNot Applicable
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-128.1898539
predicted
DarkChem Lite v0.1.0
[M-H]-128.4088539
predicted
DarkChem Lite v0.1.0
[M-H]-128.4190539
predicted
DarkChem Lite v0.1.0
[M-H]-125.43562
predicted
DeepCCS 1.0 (2019)
[M+H]+128.9799539
predicted
DarkChem Lite v0.1.0
[M+H]+128.9387539
predicted
DarkChem Lite v0.1.0
[M+H]+129.1956539
predicted
DarkChem Lite v0.1.0
[M+H]+128.19255
predicted
DeepCCS 1.0 (2019)
[M+Na]+128.1563539
predicted
DarkChem Lite v0.1.0
[M+Na]+128.4708539
predicted
DarkChem Lite v0.1.0
[M+Na]+128.5470539
predicted
DarkChem Lite v0.1.0
[M+Na]+137.12463
predicted
DeepCCS 1.0 (2019)

Targets

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insights and accelerate drug research.
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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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52