NAV

2-Aminoquinazolin-4(3h)-One

Identification

Generic Name
2-Aminoquinazolin-4(3h)-One
DrugBank Accession Number
DB03780
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 161.1607
Monoisotopic: 161.058911861
Chemical Formula
C8H7N3O
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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
quinazolines (CHEBI:85558)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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

References

General References
Not Available
PubChem Compound
242831
PubChem Substance
46507248
ChemSpider
212277
BindingDB
50240341
ChEBI
85558
ChEMBL
CHEMBL6993
ZINC
ZINC000013514509
PDBe Ligand
AQO
PDB Entries
1s39 / 5rtn / 5rvo

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 Solubility1.67 mg/mLALOGPS
logP0.06ALOGPS
logP0.5Chemaxon
logS-2ALOGPS
pKa (Strongest Acidic)11.42Chemaxon
pKa (Strongest Basic)5.81Chemaxon
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-MSsplash10-03xr-2900000000-83a651bed060672de6e7
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0900000000-4921968653bb5fdfe4ef
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03xr-0900000000-96ad163aec079bfba0af
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0900000000-79b73eb5c75a2c2766a9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-bae8e6e1d22eb5fc62e6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-9200000000-2a08a4ec0bc0244267ec
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-2900000000-c37150380ca1abe22c6f
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]-133.7015776
predicted
DarkChem Lite v0.1.0
[M-H]-127.95244
predicted
DeepCCS 1.0 (2019)
[M+H]+132.8221776
predicted
DarkChem Lite v0.1.0
[M+H]+131.34706
predicted
DeepCCS 1.0 (2019)
[M+Na]+133.6321776
predicted
DarkChem Lite v0.1.0
[M+Na]+140.33986
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
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]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52