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

Identification

Generic Name
3-[6-bromo-2-fluoro-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-chlorobenzonitrile
DrugBank Accession Number
DB08446
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 458.671
Monoisotopic: 456.974128526
Chemical Formula
C19H10BrClFN5O
Synonyms
Not Available

Pharmacology

Indication

Not Available

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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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
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
Aromatic heteropolycyclic compound / Aryl bromide / Aryl chloride / Aryl fluoride / Aryl halide / Azacycle / Azole / Benzonitrile / Bromobenzene / Bromodiphenyl ether
show 23 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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-yl}methyl)phenoxy]-5-chlorobenzonitrile
SMILES
FC1=C(CC2=NNC3=NN=CC=C23)C=CC(Br)=C1OC1=CC(=CC(Cl)=C1)C#N

References

General References
Not Available
PubChem Compound
25058137
PubChem Substance
99444917
ChemSpider
24689553
BindingDB
27614
ChEMBL
CHEMBL456649
ZINC
ZINC000033360191
PDBe Ligand
PZL
PDB Entries
3dya

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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)1.8Chemaxon
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/MSsplash10-0a4i-0000900000-9793c8c93b54c0116572
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0000900000-b54dcb5364e0a3d80c56
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0000900000-9caaf7576726ba2b4665
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9100300000-84cc0e4664fc6a5241a9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01r6-1004900000-64476a09bfd3352b2788
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-369b26944e12292791ef
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-180.62965
predicted
DeepCCS 1.0 (2019)
[M+H]+182.98766
predicted
DeepCCS 1.0 (2019)
[M+Na]+189.54024
predicted
DeepCCS 1.0 (2019)

Targets

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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. [Article]

Drug created at September 15, 2010 21:31 / Updated at June 12, 2020 16:52