3-Methyladenine

Identification

Name
3-Methyladenine
Accession Number
DB04104  (EXPT00431)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
Not Available
Weight
Average: 149.1533
Monoisotopic: 149.070145249
Chemical Formula
C6H7N5
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
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
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
Human Metabolome Database
HMDB11600
KEGG Compound
C00913
PubChem Compound
1673
PubChem Substance
46506534
ChemSpider
1610
ChEBI
38635
ChEMBL
CHEMBL292268
HET
ADK
PDB Entries
1p7m / 2ofi / 4ai5 / 4aia / 5cld / 5cle

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 Solubility1.81 mg/mLALOGPS
logP-1.1ALOGPS
logP-0.31ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)17.3ChemAxon
pKa (Strongest Basic)3.03ChemAxon
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-MSNot Available
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
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-53161ff2cee1a6ff34d7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-1ab536fe3bbb9bdfde76
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0giv-9600000000-a22dc2c9e956ce0b2b86
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-31965d8430668c1cef72
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-006t-2900000000-1c6ebd899170870682a9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pc0-5900000000-23b69a04a094c620fe7f
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
1H NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable

Taxonomy

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 / Aminopyrimidine / Imidolactam / Pyrimidine / Heteroaromatic compound / Imidazole / Azole / Azacycle / Organic nitrogen compound / Organopnictogen compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
methyladenine (CHEBI:38635) / a purine base (3-Methyl-Adenines)

Targets

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. [PubMed:17139284]
  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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on November 09, 2017 03:37