2-Aminoquinazolin-4(3h)-One

Identification

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Name
2-Aminoquinazolin-4(3h)-One
Accession Number
DB03780  (EXPT00551)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 161.1607
Monoisotopic: 161.058911861
Chemical Formula
C8H7N3O
InChI Key
SDTFBAXSPXZDKC-UHFFFAOYSA-N
InChI
InChI=1S/C8H7N3O/c9-8-10-6-4-2-1-3-5(6)7(12)11-8/h1-4H,(H3,9,10,11,12)
IUPAC Name
2-amino-3,4-dihydroquinazolin-4-one
SMILES
NC1=NC2=CC=CC=C2C(=O)N1

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
242831
PubChem Substance
46507248
ChemSpider
212277
BindingDB
50240341
ChEBI
85558
ChEMBL
CHEMBL6993
HET
AQO
PDB Entries
1s39

Clinical Trials

Clinical Trials
Not Available

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 Solubility1.67 mg/mLALOGPS
logP0.06ALOGPS
logP0.5ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)11.42ChemAxon
pKa (Strongest Basic)5.79ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area67.48 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity46.19 m3·mol-1ChemAxon
Polarizability15.71 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9882
Blood Brain Barrier+0.9714
Caco-2 permeable+0.5
P-glycoprotein substrateNon-substrate0.7179
P-glycoprotein inhibitor INon-inhibitor0.9068
P-glycoprotein inhibitor IINon-inhibitor0.953
Renal organic cation transporterNon-inhibitor0.8233
CYP450 2C9 substrateNon-substrate0.8296
CYP450 2D6 substrateNon-substrate0.7987
CYP450 3A4 substrateNon-substrate0.6522
CYP450 1A2 substrateNon-inhibitor0.7054
CYP450 2C9 inhibitorNon-inhibitor0.9431
CYP450 2D6 inhibitorNon-inhibitor0.9704
CYP450 2C19 inhibitorNon-inhibitor0.9039
CYP450 3A4 inhibitorNon-inhibitor0.9807
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9002
Ames testNon AMES toxic0.7354
CarcinogenicityNon-carcinogens0.959
BiodegradationNot ready biodegradable0.9788
Rat acute toxicity2.3269 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9717
hERG inhibition (predictor II)Non-inhibitor0.884
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Quinazolinamine / Aminopyrimidine / Pyrimidone / Pyrimidine / Benzenoid / Heteroaromatic compound / Vinylogous amide / Azacycle / Amine / Hydrocarbon derivative
show 8 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
quinazolines (CHEBI:85558)

Targets

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. [PubMed:17139284]
  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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on June 04, 2019 05:56