2,6-diaminoquinazolin-4-ol
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Identification
- Generic Name
- 2,6-diaminoquinazolin-4-ol
- DrugBank Accession Number
- DB03505
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 176.1753
Monoisotopic: 176.069810898 - Chemical Formula
- C8H8N4O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UQueuine tRNA-ribosyltransferase Not Available Zymomonas mobilis subsp. mobilis (strain ATCC 31821 / ZM4 / CP4) - 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
- Pyrimidones / Aminopyrimidines and derivatives / Benzenoids / Vinylogous amides / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organooxygen compounds / Organic oxides show 1 more
- Substituents
- Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound show 8 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 53745-23-6
- InChI Key
- YCRCNZBZUQLULA-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H8N4O/c9-4-1-2-6-5(3-4)7(13)12-8(10)11-6/h1-3H,9H2,(H3,10,11,12,13)
- IUPAC Name
- 2,6-diaminoquinazolin-4-ol
- SMILES
- NC1=CC2=C(O)N=C(N)N=C2C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448010
- PubChem Substance
- 46506640
- ChemSpider
- 394945
- ZINC
- ZINC000015894694
- PDBe Ligand
- DQU
- PDB Entries
- 1q4w / 1r5y
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 14.5 mg/mL ALOGPS logP 0 ALOGPS logP 0.74 Chemaxon logS -1.1 ALOGPS pKa (Strongest Acidic) 13.35 Chemaxon pKa (Strongest Basic) 2.86 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 98.05 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 50.44 m3·mol-1 Chemaxon Polarizability 17.26 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 + 0.9703 Blood Brain Barrier + 0.9391 Caco-2 permeable - 0.54 P-glycoprotein substrate Non-substrate 0.7565 P-glycoprotein inhibitor I Non-inhibitor 0.946 P-glycoprotein inhibitor II Non-inhibitor 0.9545 Renal organic cation transporter Non-inhibitor 0.8794 CYP450 2C9 substrate Non-substrate 0.8311 CYP450 2D6 substrate Non-substrate 0.8008 CYP450 3A4 substrate Non-substrate 0.6686 CYP450 1A2 substrate Inhibitor 0.7271 CYP450 2C9 inhibitor Non-inhibitor 0.7618 CYP450 2D6 inhibitor Non-inhibitor 0.9308 CYP450 2C19 inhibitor Non-inhibitor 0.6505 CYP450 3A4 inhibitor Non-inhibitor 0.8975 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8923 Ames test Non AMES toxic 0.7203 Carcinogenicity Non-carcinogens 0.9374 Biodegradation Not ready biodegradable 0.9851 Rat acute toxicity 2.0177 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9549 hERG inhibition (predictor II) Non-inhibitor 0.8429
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a6s-0900000000-328c3d0d25140dfe02dd Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0900000000-a21a10183180a0a90b13 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0900000000-e28b3774330873fd32a8 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0900000000-baad67294c2f15271e91 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-002b-0900000000-b702bc10ceb7f55a4a23 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-053r-2900000000-47e991b16be6bc9a6a4a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0159-6900000000-3096936ee85494b96ce4 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]- 139.4829055 predictedDarkChem Lite v0.1.0 [M-H]- 135.36058 predictedDeepCCS 1.0 (2019) [M+H]+ 139.5462055 predictedDarkChem Lite v0.1.0 [M+H]+ 137.8531 predictedDeepCCS 1.0 (2019) [M+Na]+ 140.0101055 predictedDarkChem Lite v0.1.0 [M+Na]+ 146.52824 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsQueuine tRNA-ribosyltransferase
- Kind
- Protein
- Organism
- Zymomonas mobilis subsp. mobilis (strain ATCC 31821 / ZM4 / CP4)
- Pharmacological action
- Unknown
- General Function
- Queuine trna-ribosyltransferase activity
- Specific Function
- Exchanges the guanine residue with 7-aminomethyl-7-deazaguanine in tRNAs with GU(N) anticodons (tRNA-Asp, -Asn, -His and -Tyr). After this exchange, a cyclopentendiol moiety is attached to the 7-am...
- Gene Name
- tgt
- Uniprot ID
- P28720
- Uniprot Name
- Queuine tRNA-ribosyltransferase
- Molecular Weight
- 42842.235 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52