Identification

Generic Name
4-amino-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one
DrugBank Accession Number
DB08316
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 191.2297
Monoisotopic: 191.105862053
Chemical Formula
C10H13N3O
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UBiotin carboxylaseNot AvailableEscherichia coli (strain K12)
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 quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazanaphthalenes
Sub Class
Benzodiazines
Direct Parent
Quinazolines
Alternative Parents
Aryl alkyl ketones / Aminopyrimidines and derivatives / Imidolactams / Vinylogous amides / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Aryl alkyl ketone / Aryl ketone / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam / Ketone
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
QZ3DRM9797
CAS number
Not Available
InChI Key
DYPFWRCGECJCBK-UHFFFAOYSA-N
InChI
InChI=1S/C10H13N3O/c1-10(2)3-6-8(7(14)4-10)9(11)13-5-12-6/h5H,3-4H2,1-2H3,(H2,11,12,13)
IUPAC Name
4-amino-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-one
SMILES
CC1(C)CC(=O)C2=C(N)N=CN=C2C1

References

General References
Not Available
PubChem Compound
3137930
PubChem Substance
99444787
ChemSpider
2390445
BindingDB
32643
ZINC
ZINC000003999417
PDBe Ligand
OA3
PDB Entries
2w6o

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 Solubility4.4 mg/mLALOGPS
logP0.69ALOGPS
logP1.23Chemaxon
logS-1.6ALOGPS
pKa (Strongest Acidic)16.71Chemaxon
pKa (Strongest Basic)3.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area68.87 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity54.6 m3·mol-1Chemaxon
Polarizability20.03 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9949
Blood Brain Barrier+0.9734
Caco-2 permeable+0.5287
P-glycoprotein substrateSubstrate0.5142
P-glycoprotein inhibitor INon-inhibitor0.6985
P-glycoprotein inhibitor IINon-inhibitor0.9171
Renal organic cation transporterNon-inhibitor0.742
CYP450 2C9 substrateNon-substrate0.797
CYP450 2D6 substrateNon-substrate0.8095
CYP450 3A4 substrateSubstrate0.5695
CYP450 1A2 substrateNon-inhibitor0.7831
CYP450 2C9 inhibitorNon-inhibitor0.8444
CYP450 2D6 inhibitorNon-inhibitor0.9098
CYP450 2C19 inhibitorNon-inhibitor0.8171
CYP450 3A4 inhibitorNon-inhibitor0.6543
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5816
Ames testAMES toxic0.5472
CarcinogenicityNon-carcinogens0.9309
BiodegradationNot ready biodegradable0.9971
Rat acute toxicity2.7633 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9828
hERG inhibition (predictor II)Non-inhibitor0.8475
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

Targets

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Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
This protein is a component of the acetyl coenzyme A carboxylase complex; first, biotin carboxylase catalyzes the carboxylation of the carrier protein and then the transcarboxylase transfers the ca...
Gene Name
accC
Uniprot ID
P24182
Uniprot Name
Biotin carboxylase
Molecular Weight
49320.32 Da
References
  1. 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 September 15, 2010 21:30 / Updated at June 12, 2020 16:52