You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on DrugBank.
Identification
Name(5E,7S)-2-amino-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydroquinazolin-5(6H)-one oxime
Accession NumberDB08197
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 363.3882
Monoisotopic: 363.149538428
Chemical FormulaC20H18FN5O
InChI KeyKYIXUSLGFINPTC-WVFAEZDRSA-N
InChI
InChI=1S/C20H18FN5O/c1-11-19-17(25-20(22)24-11)7-13(8-18(19)26-27)15-5-4-14(21)9-16(15)12-3-2-6-23-10-12/h2-6,9-10,13,27H,7-8H2,1H3,(H2,22,24,25)/b26-18+/t13-/m0/s1
IUPAC Name
(5E,7S)-7-[4-fluoro-2-(pyridin-3-yl)phenyl]-5-(hydroxyimino)-4-methyl-5,6,7,8-tetrahydroquinazolin-2-amine
SMILES
[H][C@]1(C\C(=N/O)C2=C(C1)N=C(N)N=C2C)C1=CC=C(F)C=C1C1=CC=CN=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassPyridines and Derivatives
SubclassPhenylpyridines
Direct parentPhenylpyridines
Alternative parentsQuinazolinamines; Fluorobenzenes; Primary Aromatic Amines; Pyrimidines and Pyrimidine Derivatives; Aryl Fluorides; Oximes; Polyamines; Organofluorides
Substituentsquinazoline; fluorobenzene; aryl halide; primary aromatic amine; benzene; aryl fluoride; pyrimidine; oxime; polyamine; organohalogen; organofluoride; amine; primary amine; organonitrogen compound
Classification descriptionThis compound belongs to the phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.9949
Blood Brain Barrier + 0.9039
Caco-2 permeable - 0.5179
P-glycoprotein substrate Non-substrate 0.5496
P-glycoprotein inhibitor I Non-inhibitor 0.6525
P-glycoprotein inhibitor II Non-inhibitor 0.6118
Renal organic cation transporter Non-inhibitor 0.6639
CYP450 2C9 substrate Non-substrate 0.861
CYP450 2D6 substrate Non-substrate 0.8167
CYP450 3A4 substrate Non-substrate 0.5507
CYP450 1A2 substrate Inhibitor 0.6167
CYP450 2C9 substrate Non-inhibitor 0.6615
CYP450 2D6 substrate Non-inhibitor 0.6593
CYP450 2C19 substrate Inhibitor 0.5921
CYP450 3A4 substrate Non-inhibitor 0.8186
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5601
Ames test AMES toxic 0.5354
Carcinogenicity Non-carcinogens 0.7739
Biodegradation Not ready biodegradable 1.0
Rat acute toxicity 2.7668 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9157
hERG inhibition (predictor II) Non-inhibitor 0.7438
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.77e-02 g/lALOGPS
logP2.87ALOGPS
logP2.22ChemAxon
logS-4.3ALOGPS
pKa (strongest acidic)10ChemAxon
pKa (strongest basic)4.91ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count6ChemAxon
hydrogen donor count2ChemAxon
polar surface area97.28ChemAxon
rotatable bond count2ChemAxon
refractivity101.47ChemAxon
polarizability37.12ChemAxon
number of rings4ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound46937132
PubChem Substance99444668
HETMOJ
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Heat shock protein HSP 90-alpha

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Heat shock protein HSP 90-alpha P07900 Details

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. Pubmed

Comments
comments powered by Disqus
Drug created on September 15, 2010 15:29 / Updated on September 16, 2013 18:08