Identification

Name
Y-700
Accession Number
DB03841  (EXPT03278)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
246FR6022S
CAS number
Not Available
Weight
Average: 299.3245
Monoisotopic: 299.126991425
Chemical Formula
C16H17N3O3
InChI Key
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UXanthine dehydrogenase/oxidaseNot AvailableHuman
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
449035
PubChem Substance
46506546
ChemSpider
395667
BindingDB
50098068
ChEMBL
CHEMBL169526
HET
YSH
PDB Entries
1vdv

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 Solubility0.0931 mg/mLALOGPS
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 Area88.14 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity82 m3·mol-1ChemAxon
Polarizability31.88 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.8985
Caco-2 permeable+0.5234
P-glycoprotein substrateNon-substrate0.8279
P-glycoprotein inhibitor INon-inhibitor0.6386
P-glycoprotein inhibitor IIInhibitor0.7157
Renal organic cation transporterNon-inhibitor0.8877
CYP450 2C9 substrateNon-substrate0.7191
CYP450 2D6 substrateNon-substrate0.8255
CYP450 3A4 substrateSubstrate0.5859
CYP450 1A2 substrateNon-inhibitor0.5077
CYP450 2C9 inhibitorNon-inhibitor0.5839
CYP450 2D6 inhibitorNon-inhibitor0.8036
CYP450 2C19 inhibitorInhibitor0.6661
CYP450 3A4 inhibitorNon-inhibitor0.8115
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6068
Ames testNon AMES toxic0.6914
CarcinogenicityNon-carcinogens0.7811
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5189 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9888
hERG inhibition (predictor II)Non-inhibitor0.9249
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 phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Pyrazoles
Direct Parent
Phenylpyrazoles
Alternative Parents
Pyrazole carboxylic acids and derivatives / Phenoxy compounds / Phenol ethers / Benzonitriles / Alkyl aryl ethers / Vinylogous amides / Heteroaromatic compounds / Nitriles / Monocarboxylic acids and derivatives / Carboxylic acids
show 4 more
Substituents
Phenylpyrazole / Phenoxy compound / Benzonitrile / Phenol ether / Pyrazole-4-carboxylic acid or derivatives / Alkyl aryl ether / Monocyclic benzene moiety / Benzenoid / Heteroaromatic compound / Vinylogous amide
show 15 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Xanthine oxidase activity
Specific Function
Key enzyme in purine degradation. Catalyzes the oxidation of hypoxanthine to xanthine. Catalyzes the oxidation of xanthine to uric acid. Contributes to the generation of reactive oxygen species. Ha...
Gene Name
XDH
Uniprot ID
P47989
Uniprot Name
Xanthine dehydrogenase/oxidase
Molecular Weight
146422.99 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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:19