2,4,6-Triaminoquinazoline
Star0
Identification
- Generic Name
- 2,4,6-Triaminoquinazoline
- DrugBank Accession Number
- DB02532
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 175.1906
Monoisotopic: 175.085795313 - Chemical Formula
- C8H9N5
- 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 UPutative dehydrogenase/reductase SDR family member 4-like 2 Not Available Humans UPteridine reductase 1 Not Available Leishmania major - 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 quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazanaphthalenes
- Sub Class
- Benzodiazines
- Direct Parent
- Quinazolinamines
- Alternative Parents
- Aminopyrimidines and derivatives / Imidolactams / Benzenoids / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam / Organic nitrogen compound / Organonitrogen compound
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- WZD2M6Q8CC
- CAS number
- Not Available
- InChI Key
- LJBWEZVYRBKOCI-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H9N5/c9-4-1-2-6-5(3-4)7(10)13-8(11)12-6/h1-3H,9H2,(H4,10,11,12,13)
- IUPAC Name
- quinazoline-2,4,6-triamine
- SMILES
- NC1=CC=C2N=C(N)N=C(N)C2=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 292661
- PubChem Substance
- 46508636
- ChemSpider
- 258260
- BindingDB
- 50404663
- ChEMBL
- CHEMBL6885
- ZINC
- ZINC000012343994
- PDBe Ligand
- TAQ
- PDB Entries
- 1w0c
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 5.51 mg/mL ALOGPS logP -0.27 ALOGPS logP 0.21 Chemaxon logS -1.5 ALOGPS pKa (Strongest Acidic) 18.65 Chemaxon pKa (Strongest Basic) 7.43 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 103.84 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 53.16 m3·mol-1 Chemaxon Polarizability 17.77 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9942 Blood Brain Barrier + 0.9305 Caco-2 permeable + 0.6256 P-glycoprotein substrate Non-substrate 0.7012 P-glycoprotein inhibitor I Non-inhibitor 0.9528 P-glycoprotein inhibitor II Non-inhibitor 0.8808 Renal organic cation transporter Non-inhibitor 0.8142 CYP450 2C9 substrate Non-substrate 0.888 CYP450 2D6 substrate Non-substrate 0.8602 CYP450 3A4 substrate Non-substrate 0.7843 CYP450 1A2 substrate Inhibitor 0.8981 CYP450 2C9 inhibitor Non-inhibitor 0.9413 CYP450 2D6 inhibitor Non-inhibitor 0.9699 CYP450 2C19 inhibitor Non-inhibitor 0.9069 CYP450 3A4 inhibitor Non-inhibitor 0.8739 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.807 Ames test Non AMES toxic 0.7086 Carcinogenicity Non-carcinogens 0.9282 Biodegradation Not ready biodegradable 0.9829 Rat acute toxicity 2.4173 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9436 hERG inhibition (predictor II) Non-inhibitor 0.821
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0900000000-26bdc55fc1825ebed570 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0900000000-c3133fb43dbfbffbeff7 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0900000000-a38d16e996850fe79a7e Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00e9-0900000000-8573065e80e550ff8a14 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a59-0900000000-a33e44f734bb4f04b8f2 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00lu-4900000000-2c7c1df76b7242e3a334 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]- 140.2448728 predictedDarkChem Lite v0.1.0 [M-H]- 136.97339 predictedDeepCCS 1.0 (2019) [M+H]+ 140.3926728 predictedDarkChem Lite v0.1.0 [M+H]+ 139.36896 predictedDeepCCS 1.0 (2019) [M+Na]+ 140.3430728 predictedDarkChem Lite v0.1.0 [M+Na]+ 146.99942 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Oxidoreductase activity
- Specific Function
- Putative oxidoreductase.
- Gene Name
- DHRS4L1
- Uniprot ID
- P0CG22
- Uniprot Name
- Putative dehydrogenase/reductase SDR family member 4-like 1
- Molecular Weight
- 30607.35 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
2. DetailsPteridine reductase 1
- Kind
- Protein
- Organism
- Leishmania major
- Pharmacological action
- Unknown
- General Function
- Thymidylate synthase activity
- Specific Function
- Exhibits a NADPH-dependent biopterin reductase activity. Has good activity with folate and significant activity with dihydrofolate and dihydrobiopterin, but not with quinonoid dihydrobiopterin. Con...
- Gene Name
- PTR1
- Uniprot ID
- Q01782
- Uniprot Name
- Pteridine reductase 1
- Molecular Weight
- 30456.315 Da
References
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:18