NAV

2,6-diaminoquinazolin-4-ol

Identification

Generic Name
2,6-diaminoquinazolin-4-ol
DrugBank Accession Number
DB03505
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 176.1753
Monoisotopic: 176.069810898
Chemical Formula
C8H8N4O
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UQueuine tRNA-ribosyltransferaseNot AvailableZymomonas 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
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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
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
PubChem Compound
448010
PubChem Substance
46506640
ChemSpider
394945
ZINC
ZINC000015894694
PDBe Ligand
DQU
PDB Entries
1q4w / 1r5y

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 Solubility14.5 mg/mLALOGPS
logP0ALOGPS
logP0.74Chemaxon
logS-1.1ALOGPS
pKa (Strongest Acidic)13.35Chemaxon
pKa (Strongest Basic)2.86Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area98.05 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity50.44 m3·mol-1Chemaxon
Polarizability17.26 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9703
Blood Brain Barrier+0.9391
Caco-2 permeable-0.54
P-glycoprotein substrateNon-substrate0.7565
P-glycoprotein inhibitor INon-inhibitor0.946
P-glycoprotein inhibitor IINon-inhibitor0.9545
Renal organic cation transporterNon-inhibitor0.8794
CYP450 2C9 substrateNon-substrate0.8311
CYP450 2D6 substrateNon-substrate0.8008
CYP450 3A4 substrateNon-substrate0.6686
CYP450 1A2 substrateInhibitor0.7271
CYP450 2C9 inhibitorNon-inhibitor0.7618
CYP450 2D6 inhibitorNon-inhibitor0.9308
CYP450 2C19 inhibitorNon-inhibitor0.6505
CYP450 3A4 inhibitorNon-inhibitor0.8975
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8923
Ames testNon AMES toxic0.7203
CarcinogenicityNon-carcinogens0.9374
BiodegradationNot ready biodegradable0.9851
Rat acute toxicity2.0177 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9549
hERG inhibition (predictor II)Non-inhibitor0.8429
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a6s-0900000000-328c3d0d25140dfe02dd
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-a21a10183180a0a90b13
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-e28b3774330873fd32a8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-baad67294c2f15271e91
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-002b-0900000000-b702bc10ceb7f55a4a23
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-053r-2900000000-47e991b16be6bc9a6a4a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0159-6900000000-3096936ee85494b96ce4
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]-139.4829055
predicted
DarkChem Lite v0.1.0
[M-H]-135.36058
predicted
DeepCCS 1.0 (2019)
[M+H]+139.5462055
predicted
DarkChem Lite v0.1.0
[M+H]+137.8531
predicted
DeepCCS 1.0 (2019)
[M+Na]+140.0101055
predicted
DarkChem Lite v0.1.0
[M+Na]+146.52824
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Queuine 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
  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]
  3. 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