5-Chloryl-2,4,6-quinazolinetriamine
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Identification
- Generic Name
- 5-Chloryl-2,4,6-quinazolinetriamine
- DrugBank Accession Number
- DB01929
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 241.634
Monoisotopic: 241.036652232 - Chemical Formula
- C8H8ClN5O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UDihydrofolate reductase, mitochondrial Not Available Humans UDihydrofolate reductase Not Available Yeast - 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 / Aryl chlorides / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organochlorides / Organic oxides show 1 more
- Substituents
- Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam show 10 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- AOIWFGJNGXKHGL-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H8ClN5O2/c10-3-1-2-4-5(6(3)9(15)16)7(11)14-8(12)13-4/h1-2H,10H2,(H4,11,12,13,14)
- IUPAC Name
- 5-chlorylquinazoline-2,4,6-triamine
- SMILES
- NC1=C(C2=C(N)N=C(N)N=C2C=C1)[Cl](=O)=O
References
- General References
- Not Available
- External Links
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 1.37 mg/mL ALOGPS logP -0.3 ALOGPS logP 1.19 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 17.16 Chemaxon pKa (Strongest Basic) 4.98 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 137.98 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 60.85 m3·mol-1 Chemaxon Polarizability 21.35 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 + 0.9874 Blood Brain Barrier + 0.8889 Caco-2 permeable + 0.557 P-glycoprotein substrate Non-substrate 0.7822 P-glycoprotein inhibitor I Non-inhibitor 0.8413 P-glycoprotein inhibitor II Non-inhibitor 0.9412 Renal organic cation transporter Non-inhibitor 0.8677 CYP450 2C9 substrate Non-substrate 0.867 CYP450 2D6 substrate Non-substrate 0.8622 CYP450 3A4 substrate Non-substrate 0.6687 CYP450 1A2 substrate Inhibitor 0.6602 CYP450 2C9 inhibitor Non-inhibitor 0.8686 CYP450 2D6 inhibitor Non-inhibitor 0.8608 CYP450 2C19 inhibitor Non-inhibitor 0.7404 CYP450 3A4 inhibitor Non-inhibitor 0.7135 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.747 Ames test Non AMES toxic 0.5649 Carcinogenicity Non-carcinogens 0.8687 Biodegradation Not ready biodegradable 0.9727 Rat acute toxicity 2.5422 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7451 hERG inhibition (predictor II) Non-inhibitor 0.8117
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
Targets

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1. DetailsDihydrofolate reductase, mitochondrial
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Nadp binding
- Specific Function
- Key enzyme in folate metabolism. Contributes to the de novo mitochondrial thymidylate biosynthesis pathway. Required to prevent uracil accumulation in mtDNA. Binds its own mRNA and that of DHFR.
- Gene Name
- DHFRL1
- Uniprot ID
- Q86XF0
- Uniprot Name
- Dihydrofolate reductase, mitochondrial
- Molecular Weight
- 21619.88 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. DetailsDihydrofolate reductase
- Kind
- Protein
- Organism
- Yeast
- Pharmacological action
- Unknown
- General Function
- Nadp binding
- Specific Function
- Key enzyme in folate metabolism. Catalyzes an essential reaction for de novo glycine and purine synthesis, and for DNA precursor synthesis.
- Gene Name
- DFR1
- Uniprot ID
- P22906
- Uniprot Name
- Dihydrofolate reductase
- Molecular Weight
- 22138.295 Da
References
Drug created at June 13, 2005 13:24 / Updated at December 23, 2021 07:46