3-[6-bromo-2-fluoro-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-chlorobenzonitrile

Identification

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Name
3-[6-bromo-2-fluoro-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-chlorobenzonitrile
Accession Number
DB08446
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: 458.671
Monoisotopic: 456.974128526
Chemical Formula
C19H10BrClFN5O
InChI Key
OHQMEDBYNUAVNE-UHFFFAOYSA-N
InChI
InChI=1S/C19H10BrClFN5O/c20-15-2-1-11(7-16-14-3-4-24-26-19(14)27-25-16)17(22)18(15)28-13-6-10(9-23)5-12(21)8-13/h1-6,8H,7H2,(H,25,26,27)
IUPAC Name
3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl}phenoxy)-5-chlorobenzonitrile
SMILES
FC1=C(CC2=NNC3=NN=CC=C23)C=CC(Br)=C1OC1=CC(=CC(Cl)=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
25058137
PubChem Substance
99444917
ChemSpider
24689553
BindingDB
27614
ChEMBL
CHEMBL456649
HET
PZL
PDB Entries
3dya

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 Solubility0.0039 mg/mLALOGPS
logP4.37ALOGPS
logP4.3ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)10.21ChemAxon
pKa (Strongest Basic)1.89ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area87.48 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity107.65 m3·mol-1ChemAxon
Polarizability38.93 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+0.9841
Caco-2 permeable-0.5521
P-glycoprotein substrateNon-substrate0.6313
P-glycoprotein inhibitor INon-inhibitor0.6793
P-glycoprotein inhibitor IINon-inhibitor0.7126
Renal organic cation transporterNon-inhibitor0.5395
CYP450 2C9 substrateNon-substrate0.8185
CYP450 2D6 substrateNon-substrate0.8028
CYP450 3A4 substrateSubstrate0.5382
CYP450 1A2 substrateInhibitor0.8007
CYP450 2C9 inhibitorInhibitor0.5702
CYP450 2D6 inhibitorNon-inhibitor0.746
CYP450 2C19 inhibitorInhibitor0.6821
CYP450 3A4 inhibitorInhibitor0.9385
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8822
Ames testNon AMES toxic0.5457
CarcinogenicityNon-carcinogens0.9085
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6748 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5169
hERG inhibition (predictor II)Non-inhibitor0.7916
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 bromodiphenyl ethers. These are compounds that contain two benzene groups linked to each other via an ether bond, and where at least one ring is substituted with a bromo group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Diphenylethers
Direct Parent
Bromodiphenyl ethers
Alternative Parents
Diarylethers / Phenoxy compounds / Phenol ethers / Benzonitriles / Fluorobenzenes / Chlorobenzenes / Bromobenzenes / Pyridazines and derivatives / Aryl bromides / Aryl chlorides
show 10 more
Substituents
Bromodiphenyl ether / Diaryl ether / Benzonitrile / Phenoxy compound / Phenol ether / Bromobenzene / Chlorobenzene / Fluorobenzene / Halobenzene / Aryl bromide
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 15:31 / Updated on August 02, 2019 08:25