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

Identification

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Name
3-[2-bromo-4-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-methylbenzonitrile
Accession Number
DB08444
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: 420.262
Monoisotopic: 419.038172742
Chemical Formula
C20H14BrN5O
InChI Key
YYGZQXRLQMFHDH-UHFFFAOYSA-N
InChI
InChI=1S/C20H14BrN5O/c1-12-6-14(11-22)8-15(7-12)27-19-3-2-13(9-17(19)21)10-18-16-4-5-23-25-20(16)26-24-18/h2-9H,10H2,1H3,(H,24,25,26)
IUPAC Name
3-(2-bromo-4-{1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl}phenoxy)-5-methylbenzonitrile
SMILES
CC1=CC(=CC(OC2=C(Br)C=C(CC3=NNC4=NN=CC=C34)C=C2)=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
25058138
PubChem Substance
99444915
ChemSpider
24690847
BindingDB
27618
ChEMBL
CHEMBL459170
HET
PZ2
PDB Entries
3e01

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 Solubility0.00666 mg/mLALOGPS
logP4.39ALOGPS
logP4.07ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)10.27ChemAxon
pKa (Strongest Basic)1.91ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area87.48 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity107.67 m3·mol-1ChemAxon
Polarizability38.07 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+0.9737
Caco-2 permeable-0.5557
P-glycoprotein substrateNon-substrate0.5284
P-glycoprotein inhibitor INon-inhibitor0.6575
P-glycoprotein inhibitor IINon-inhibitor0.7171
Renal organic cation transporterNon-inhibitor0.5547
CYP450 2C9 substrateNon-substrate0.7944
CYP450 2D6 substrateNon-substrate0.794
CYP450 3A4 substrateSubstrate0.5432
CYP450 1A2 substrateInhibitor0.8536
CYP450 2C9 inhibitorInhibitor0.6088
CYP450 2D6 inhibitorNon-inhibitor0.7327
CYP450 2C19 inhibitorInhibitor0.6741
CYP450 3A4 inhibitorInhibitor0.9547
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9212
Ames testNon AMES toxic0.5052
CarcinogenicityNon-carcinogens0.9241
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6254 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5698
hERG inhibition (predictor II)Non-inhibitor0.7964
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 / Pyrazolopyridines / Phenoxy compounds / Phenol ethers / Benzonitriles / Toluenes / Bromobenzenes / Pyridines and derivatives / Pyridazines and derivatives / Aryl bromides
show 7 more
Substituents
Bromodiphenyl ether / Diaryl ether / Pyrazolopyridine / Phenoxy compound / Benzonitrile / Phenol ether / Bromobenzene / Toluene / Halobenzene / Aryl bromide
show 20 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