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Identification
NameY-700
Accession NumberDB03841  (EXPT03278)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 299.3245
Monoisotopic: 299.126991425
Chemical FormulaC16H17N3O3
InChI KeyInChIKey=AETHRPHBGJAIBT-UHFFFAOYSA-N
InChI
InChI=1S/C16H17N3O3/c1-16(2,3)10-22-14-5-4-13(6-11(14)7-17)19-9-12(8-18-19)15(20)21/h4-6,8-9H,10H2,1-3H3,(H,20,21)
IUPAC Name
1-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-1H-pyrazole-4-carboxylic acid
SMILES
CC(C)(C)COC1=C(C=C(C=C1)N1C=C(C=N1)C(O)=O)C#N
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassAzoles
SubclassPyrazoles
Direct parentPhenylpyrazoles
Alternative parentsPyrazole Carboxylic Acids and Derivatives; Benzonitriles; Phenol Ethers; Alkyl Aryl Ethers; Enolates; Carboxylic Acids; Polyamines; Nitriles
Substituentsphenol ether; benzonitrile; pyrazole-4-carboxylic acid or derivative; alkyl aryl ether; benzene; polyamine; ether; carbonitrile; nitrile; enolate; carboxylic acid; carboxylic acid derivative; amine; organonitrogen compound
Classification descriptionThis compound belongs to the phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
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 + 1.0
Blood Brain Barrier + 0.8985
Caco-2 permeable + 0.5234
P-glycoprotein substrate Non-substrate 0.8279
P-glycoprotein inhibitor I Non-inhibitor 0.6386
P-glycoprotein inhibitor II Inhibitor 0.7157
Renal organic cation transporter Non-inhibitor 0.8877
CYP450 2C9 substrate Non-substrate 0.7191
CYP450 2D6 substrate Non-substrate 0.8255
CYP450 3A4 substrate Substrate 0.5859
CYP450 1A2 substrate Non-inhibitor 0.5077
CYP450 2C9 substrate Non-inhibitor 0.5839
CYP450 2D6 substrate Non-inhibitor 0.8036
CYP450 2C19 substrate Inhibitor 0.6661
CYP450 3A4 substrate Non-inhibitor 0.8115
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6068
Ames test Non AMES toxic 0.6914
Carcinogenicity Non-carcinogens 0.7811
Biodegradation Not ready biodegradable 1.0
Rat acute toxicity 2.5189 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9888
hERG inhibition (predictor II) Non-inhibitor 0.9249
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility9.31e-02 g/lALOGPS
logP2.83ALOGPS
logP3.04ChemAxon
logS-3.5ALOGPS
pKa (strongest acidic)3.42ChemAxon
pKa (strongest basic)0.4ChemAxon
physiological charge-1ChemAxon
hydrogen acceptor count5ChemAxon
hydrogen donor count1ChemAxon
polar surface area88.14ChemAxon
rotatable bond count5ChemAxon
refractivity82ChemAxon
polarizability31.88ChemAxon
number of rings2ChemAxon
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 Compound449035
PubChem Substance46506546
ChemSpider395667
HETYSH
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Xanthine dehydrogenase/oxidase

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Xanthine dehydrogenase/oxidase P47989 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
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:22