3-chloro-5-[2-chloro-5-(1H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenoxy]benzonitrile

Identification

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Name
3-chloro-5-[2-chloro-5-(1H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenoxy]benzonitrile
Accession Number
DB08459
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 411.241
Monoisotopic: 410.033731062
Chemical Formula
C20H12Cl2N4O2
InChI Key
SVMHTBVIPYVDIL-UHFFFAOYSA-N
InChI
InChI=1S/C20H12Cl2N4O2/c21-13-6-12(10-23)7-15(8-13)28-19-9-14(3-4-17(19)22)27-11-18-16-2-1-5-24-20(16)26-25-18/h1-9H,11H2,(H,24,25,26)
IUPAC Name
3-chloro-5-(2-chloro-5-{1H-pyrazolo[3,4-b]pyridin-3-ylmethoxy}phenoxy)benzonitrile
SMILES
ClC1=CC(OC2=C(Cl)C=CC(OCC3=NNC4=NC=CC=C34)=C2)=CC(=C1)C#N

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGag-Pol polyproteinNot Available
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
16045340
PubChem Substance
99444930
ChemSpider
13173753
ChEMBL
CHEMBL491019
HET
R8D
PDB Entries
3drs

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 Solubility0.00527 mg/mLALOGPS
logP5.17ALOGPS
logP4.66ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)10.67ChemAxon
pKa (Strongest Basic)2.86ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area83.82 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity105.99 m3·mol-1ChemAxon
Polarizability39.69 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9782
Caco-2 permeable-0.5563
P-glycoprotein substrateNon-substrate0.6698
P-glycoprotein inhibitor INon-inhibitor0.8027
P-glycoprotein inhibitor IINon-inhibitor0.6406
Renal organic cation transporterInhibitor0.5125
CYP450 2C9 substrateNon-substrate0.8516
CYP450 2D6 substrateNon-substrate0.7993
CYP450 3A4 substrateSubstrate0.519
CYP450 1A2 substrateInhibitor0.864
CYP450 2C9 inhibitorNon-inhibitor0.561
CYP450 2D6 inhibitorNon-inhibitor0.7749
CYP450 2C19 inhibitorInhibitor0.645
CYP450 3A4 inhibitorInhibitor0.8266
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7893
Ames testNon AMES toxic0.5653
CarcinogenicityNon-carcinogens0.9122
BiodegradationNot ready biodegradable0.9975
Rat acute toxicity2.3916 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5374
hERG inhibition (predictor II)Non-inhibitor0.8767
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 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 diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Diphenylethers
Direct Parent
Diphenylethers
Alternative Parents
Diarylethers / Pyrazolopyridines / Benzonitriles / Phenoxy compounds / Phenol ethers / Alkyl aryl ethers / Chlorobenzenes / Aryl chlorides / Pyridines and derivatives / Heteroaromatic compounds
show 6 more
Substituents
Diphenylether / Diaryl ether / Pyrazolopyridine / Phenoxy compound / Benzonitrile / Phenol ether / Alkyl aryl ether / Chlorobenzene / Halobenzene / Aryl chloride
show 19 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Not Available
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
Gene Name
gag-pol
Uniprot ID
P04585
Uniprot Name
Gag-Pol polyprotein
Molecular Weight
162041.05 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 September 15, 2010 15:32 / Updated on August 02, 2019 08:25