3-Methylcytosine

Identification

Generic Name
3-Methylcytosine
DrugBank Accession Number
DB04103
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 126.1365
Monoisotopic: 126.066736893
Chemical Formula
C5H8N3O
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCap-specific mRNA (nucleoside-2'-O-)-methyltransferaseNot AvailableVACV
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 pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazines
Sub Class
Pyrimidines and pyrimidine derivatives
Direct Parent
Pyrimidones
Alternative Parents
Aminopyrimidines and derivatives / Hydropyrimidines / Heteroaromatic compounds / Ureas / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
show 1 more
Substituents
Amine / Aminopyrimidine / Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine / Organic cation / Organic nitrogen compound / Organic oxide
show 7 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
a small molecule (N3-METHYLCYTOSINE)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
UPHQQDZIRIHPHU-UHFFFAOYSA-O
InChI
InChI=1S/C5H7N3O/c1-8-4(6)2-3-7-5(8)9/h2-3H,1H3,(H2,6,7,9)/p+1
IUPAC Name
6-amino-1-methyl-2-oxo-2,3-dihydropyrimidin-1-ium
SMILES
C[N+]1=C(N)C=CNC1=O

References

General References
Not Available
PubChem Compound
4469987
PubChem Substance
46506290
ChemSpider
3668400
ZINC
ZINC000100033918
PDBe Ligand
3MC
PDB Entries
3mct

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 Solubility11.5 mg/mLALOGPS
logP-1.7ALOGPS
logP-4.3Chemaxon
logS-1.2ALOGPS
pKa (Strongest Acidic)8.52Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area58.13 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity33.65 m3·mol-1Chemaxon
Polarizability12.26 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.6183
Blood Brain Barrier+0.971
Caco-2 permeable+0.591
P-glycoprotein substrateNon-substrate0.7826
P-glycoprotein inhibitor INon-inhibitor0.9723
P-glycoprotein inhibitor IINon-inhibitor0.9768
Renal organic cation transporterNon-inhibitor0.8994
CYP450 2C9 substrateNon-substrate0.7332
CYP450 2D6 substrateNon-substrate0.8562
CYP450 3A4 substrateNon-substrate0.6481
CYP450 1A2 substrateNon-inhibitor0.8945
CYP450 2C9 inhibitorNon-inhibitor0.9232
CYP450 2D6 inhibitorNon-inhibitor0.9679
CYP450 2C19 inhibitorNon-inhibitor0.9498
CYP450 3A4 inhibitorNon-inhibitor0.9864
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9827
Ames testNon AMES toxic0.5872
CarcinogenicityNon-carcinogens0.9504
BiodegradationNot ready biodegradable0.8183
Rat acute toxicity2.0448 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.905
hERG inhibition (predictor II)Non-inhibitor0.7065
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 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-116.47128
predicted
DeepCCS 1.0 (2019)
[M+H]+120.24578
predicted
DeepCCS 1.0 (2019)
[M+Na]+128.80565
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
VACV
Pharmacological action
Unknown
General Function
Translation elongation factor activity
Specific Function
Displays methyltransferase, positive regulation of the poly(A) polymerase and transcription elongation activities. Involved in the modification of both mRNA ends and in intermediate and late gene p...
Gene Name
PAPS
Uniprot ID
P07617
Uniprot Name
Cap-specific mRNA (nucleoside-2'-O-)-methyltransferase
Molecular Weight
38887.65 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