3-chloro-5-[2-chloro-5-(1H-indazol-3-ylmethoxy)phenoxy]benzonitrile

Identification

Generic Name
3-chloro-5-[2-chloro-5-(1H-indazol-3-ylmethoxy)phenoxy]benzonitrile
DrugBank Accession Number
DB08154
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 410.253
Monoisotopic: 409.038482089
Chemical Formula
C21H13Cl2N3O2
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 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 / Indazoles / Phenoxy compounds / Phenol ethers / Benzonitriles / Chlorobenzenes / Alkyl aryl ethers / Aryl chlorides / Pyrazoles / Heteroaromatic compounds
show 5 more
Substituents
Alkyl aryl ether / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Azole / Benzonitrile / Benzopyrazole / Carbonitrile / Chlorobenzene
show 19 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
WHCLIFOVZDANCU-UHFFFAOYSA-N
InChI
InChI=1S/C21H13Cl2N3O2/c22-14-7-13(11-24)8-16(9-14)28-21-10-15(5-6-18(21)23)27-12-20-17-3-1-2-4-19(17)25-26-20/h1-10H,12H2,(H,25,26)
IUPAC Name
3-chloro-5-{2-chloro-5-[(1H-indazol-3-yl)methoxy]phenoxy}benzonitrile
SMILES
ClC1=CC(=CC(OC2=C(Cl)C=CC(OCC3=NNC4=C3C=CC=C4)=C2)=C1)C#N

References

General References
Not Available
PubChem Compound
16045336
PubChem Substance
99444625
ChemSpider
13173749
ChEMBL
CHEMBL402823
ZINC
ZINC000029044989
PDBe Ligand
M22
PDB Entries
3c6u

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 Solubility0.00165 mg/mLALOGPS
logP5.76ALOGPS
logP5.51Chemaxon
logS-5.4ALOGPS
pKa (Strongest Acidic)11.45Chemaxon
pKa (Strongest Basic)0.94Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area70.93 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity108.2 m3·mol-1Chemaxon
Polarizability40.38 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9892
Caco-2 permeable-0.5413
P-glycoprotein substrateNon-substrate0.7861
P-glycoprotein inhibitor INon-inhibitor0.7797
P-glycoprotein inhibitor IINon-inhibitor0.6016
Renal organic cation transporterInhibitor0.5
CYP450 2C9 substrateNon-substrate0.8278
CYP450 2D6 substrateNon-substrate0.7697
CYP450 3A4 substrateSubstrate0.5303
CYP450 1A2 substrateInhibitor0.9075
CYP450 2C9 inhibitorInhibitor0.5775
CYP450 2D6 inhibitorNon-inhibitor0.7357
CYP450 2C19 inhibitorInhibitor0.8003
CYP450 3A4 inhibitorInhibitor0.7677
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9281
Ames testNon AMES toxic0.6148
CarcinogenicityNon-carcinogens0.8777
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.2833 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6869
hERG inhibition (predictor II)Non-inhibitor0.8038
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/MSsplash10-001i-0900000000-4f22960e5a3f364924b3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0090200000-320a14530e2e33ed71e1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0621900000-dbe63e3b4f074b53ac13
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-003r-9240000000-146af1c484896f30fdc3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fr6-2839000000-95bc6763a7d05f649f8d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9010000000-67cc82a8f710a28a409e
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]-187.65651
predicted
DeepCCS 1.0 (2019)
[M+H]+190.01451
predicted
DeepCCS 1.0 (2019)
[M+Na]+196.6758
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 21:28 / Updated at June 12, 2020 16:52