Identification
- Generic Name
- 6-Methylamino-5-Nitroisocytosine
- DrugBank Accession Number
- DB03705
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 6-Methylamino-5-Nitroisocytosine (DB03705)
- Weight
- Average: 185.1408
Monoisotopic: 185.054889115 - Chemical Formula
- C5H7N5O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UDihydropteroate synthase Not Available Bacillus anthracis - 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 nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic group.
- Kingdom
- Organic compounds
- Super Class
- Organic 1,3-dipolar compounds
- Class
- Allyl-type 1,3-dipolar organic compounds
- Sub Class
- Organic nitro compounds
- Direct Parent
- Nitroaromatic compounds
- Alternative Parents
- Secondary alkylarylamines / Pyrimidones / Aminopyrimidines and derivatives / Hydropyrimidines / Vinylogous amides / Heteroaromatic compounds / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Azacyclic compounds / Primary amines show 5 more
- Substituents
- Amine / Aminopyrimidine / Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine / Nitroaromatic compound / Organic nitrogen compound / Organic oxide show 14 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- NMCMUSAXKISTKW-UHFFFAOYSA-N
- InChI
- InChI=1S/C5H7N5O3/c1-7-3-2(10(12)13)4(11)9-5(6)8-3/h1H3,(H4,6,7,8,9,11)
- IUPAC Name
- 2-amino-6-(methylamino)-5-nitro-3,4-dihydropyrimidin-4-one
- SMILES
- CNC1=C(C(=O)NC(N)=N1)[N+]([O-])=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448810
- PubChem Substance
- 46508897
- ChemSpider
- 395497
- BindingDB
- 18068
- ChEMBL
- CHEMBL56190
- ZINC
- ZINC000018086542
- PDBe Ligand
- 680
- PDB Entries
- 1tx2
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 2.27 mg/mL ALOGPS logP -0.77 ALOGPS logP -1.1 Chemaxon logS -1.9 ALOGPS pKa (Strongest Acidic) 7.26 Chemaxon pKa (Strongest Basic) -2.8 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 122.65 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 51.15 m3·mol-1 Chemaxon Polarizability 15.78 Å3 Chemaxon Number of Rings 1 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 + 0.9703 Blood Brain Barrier + 0.7926 Caco-2 permeable - 0.5531 P-glycoprotein substrate Non-substrate 0.6319 P-glycoprotein inhibitor I Non-inhibitor 0.9487 P-glycoprotein inhibitor II Non-inhibitor 0.9956 Renal organic cation transporter Non-inhibitor 0.9326 CYP450 2C9 substrate Non-substrate 0.7975 CYP450 2D6 substrate Non-substrate 0.8488 CYP450 3A4 substrate Non-substrate 0.6432 CYP450 1A2 substrate Non-inhibitor 0.6882 CYP450 2C9 inhibitor Non-inhibitor 0.7875 CYP450 2D6 inhibitor Non-inhibitor 0.9338 CYP450 2C19 inhibitor Non-inhibitor 0.8962 CYP450 3A4 inhibitor Non-inhibitor 0.8995 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9866 Ames test AMES toxic 0.8076 Carcinogenicity Non-carcinogens 0.8699 Biodegradation Not ready biodegradable 0.9272 Rat acute toxicity 2.2941 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.905 hERG inhibition (predictor II) Non-inhibitor 0.9095
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00kr-5900000000-0982aabb48a9fc4697c5 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 129.50252 predictedDeepCCS 1.0 (2019) [M+H]+ 132.76256 predictedDeepCCS 1.0 (2019) [M+Na]+ 141.06699 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Bacillus anthracis
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Catalyzes the condensation of para-aminobenzoate (pABA) with 6-hydroxymethyl-7,8-dihydropterin diphosphate (DHPt-PP) to form 7,8-dihydropteroate (H2Pte), the immediate precursor of folate derivatives.
- Gene Name
- folP
- Uniprot ID
- Q81VW8
- Uniprot Name
- Dihydropteroate synthase
- Molecular Weight
- 30975.455 Da
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52