3-{5-[(6-amino-1H-pyrazolo[3,4-b]pyridin-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile

Identification

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Name
3-{5-[(6-amino-1H-pyrazolo[3,4-b]pyridin-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile
Accession Number
DB08460
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Z8856WDK9S
CAS number
Not Available
Weight
Average: 426.256
Monoisotopic: 425.044630099
Chemical Formula
C20H13Cl2N5O2
InChI Key
KXDIHAQCVNNLIB-UHFFFAOYSA-N
InChI
InChI=1S/C20H13Cl2N5O2/c21-12-5-11(9-23)6-14(7-12)29-18-8-13(1-3-16(18)22)28-10-17-15-2-4-19(24)25-20(15)27-26-17/h1-8H,10H2,(H3,24,25,26,27)
IUPAC Name
3-[5-({6-amino-1H-pyrazolo[3,4-b]pyridin-3-yl}methoxy)-2-chlorophenoxy]-5-chlorobenzonitrile
SMILES
NC1=CC=C2C(COC3=CC(OC4=CC(=CC(Cl)=C4)C#N)=C(Cl)C=C3)=NNC2=N1

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
16045418
PubChem Substance
99444931
ChemSpider
13173831
ChEMBL
CHEMBL489586
HET
R8E
PDB Entries
3drp / 3drr

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 Solubility0.00691 mg/mLALOGPS
logP4.73ALOGPS
logP4.42ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)10.52ChemAxon
pKa (Strongest Basic)4.61ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area109.84 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity111.01 m3·mol-1ChemAxon
Polarizability41.35 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9962
Blood Brain Barrier+0.954
Caco-2 permeable-0.5712
P-glycoprotein substrateNon-substrate0.6554
P-glycoprotein inhibitor INon-inhibitor0.8477
P-glycoprotein inhibitor IINon-inhibitor0.5754
Renal organic cation transporterNon-inhibitor0.5859
CYP450 2C9 substrateNon-substrate0.8845
CYP450 2D6 substrateNon-substrate0.8139
CYP450 3A4 substrateNon-substrate0.5
CYP450 1A2 substrateInhibitor0.8125
CYP450 2C9 inhibitorNon-inhibitor0.6806
CYP450 2D6 inhibitorNon-inhibitor0.6297
CYP450 2C19 inhibitorInhibitor0.5262
CYP450 3A4 inhibitorInhibitor0.9383
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8692
Ames testAMES toxic0.5068
CarcinogenicityNon-carcinogens0.8754
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4889 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6096
hERG inhibition (predictor II)Non-inhibitor0.7833
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 / Phenol ethers / Phenoxy compounds / Chlorobenzenes / Alkyl aryl ethers / Aminopyridines and derivatives / Imidolactams / Aryl chlorides
show 8 more
Substituents
Diphenylether / Diaryl ether / Pyrazolopyridine / Phenol ether / Phenoxy compound / Benzonitrile / Halobenzene / Alkyl aryl ether / Chlorobenzene / Aminopyridine
show 23 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