NAV

5-[(5-fluoro-3-methyl-1H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile

Identification

Generic Name
5-[(5-fluoro-3-methyl-1H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile
DrugBank Accession Number
DB07935
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 292.2673
Monoisotopic: 292.076039135
Chemical Formula
C16H9FN4O
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UReverse transcriptase/RNaseHNot AvailableHuman immunodeficiency virus 1
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 diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Ethers
Direct Parent
Diarylethers
Alternative Parents
Indazoles / Phenoxy compounds / Phenol ethers / Benzonitriles / Aryl fluorides / Pyrazoles / Heteroaromatic compounds / Nitriles / Azacyclic compounds / Organopnictogen compounds
show 2 more
Substituents
Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Azole / Benzenoid / Benzonitrile / Benzopyrazole / Carbonitrile / Diaryl ether
show 14 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
JYAHFMKZJRVTDT-UHFFFAOYSA-N
InChI
InChI=1S/C16H9FN4O/c1-9-15-14(21-20-9)3-2-13(17)16(15)22-12-5-10(7-18)4-11(6-12)8-19/h2-6H,1H3,(H,20,21)
IUPAC Name
5-[(5-fluoro-3-methyl-1H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile
SMILES
CC1=NNC2=C1C(OC1=CC(=CC(=C1)C#N)C#N)=C(F)C=C2

References

General References
Not Available
PubChem Compound
25218427
PubChem Substance
99444406
ChemSpider
23334493
BindingDB
27576
ChEMBL
CHEMBL473119
ZINC
ZINC000040915356
PDBe Ligand
I15
PDB Entries
2jle

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 Solubility0.0158 mg/mLALOGPS
logP3.14ALOGPS
logP2.78Chemaxon
logS-4.3ALOGPS
pKa (Strongest Acidic)14.33Chemaxon
pKa (Strongest Basic)2.91Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area85.49 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity78.56 m3·mol-1Chemaxon
Polarizability27.81 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9893
Caco-2 permeable-0.5246
P-glycoprotein substrateNon-substrate0.7842
P-glycoprotein inhibitor INon-inhibitor0.5481
P-glycoprotein inhibitor IINon-inhibitor0.6948
Renal organic cation transporterNon-inhibitor0.7415
CYP450 2C9 substrateNon-substrate0.8143
CYP450 2D6 substrateNon-substrate0.7919
CYP450 3A4 substrateNon-substrate0.5096
CYP450 1A2 substrateInhibitor0.9615
CYP450 2C9 inhibitorInhibitor0.5483
CYP450 2D6 inhibitorNon-inhibitor0.63
CYP450 2C19 inhibitorInhibitor0.7791
CYP450 3A4 inhibitorInhibitor0.6448
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.924
Ames testAMES toxic0.537
CarcinogenicityNon-carcinogens0.8835
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5187 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.808
hERG inhibition (predictor II)Non-inhibitor0.7546
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-0940000000-c040b9fb52349c291b2c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0190000000-9835fe91ca3770c221f9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0940000000-16a33fbc71aef0187a4e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0190000000-a72144341b20556c6908
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0490000000-e34141cedc6f9dab8fe0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-1190000000-5c79728c82056a3e04a2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f76-2900000000-048f3e60e9123fa95671
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]-161.98965
predicted
DeepCCS 1.0 (2019)
[M+H]+164.34772
predicted
DeepCCS 1.0 (2019)
[M+Na]+170.71718
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Reverse transcriptase/RNaseH
Kind
Protein
Organism
Human immunodeficiency virus 1
Pharmacological action
Unknown
General Function
Rna-dna hybrid ribonuclease activity
Specific Function
Not Available
Gene Name
pol
Uniprot ID
Q72547
Uniprot Name
Reverse transcriptase/RNaseH
Molecular Weight
65223.615 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 21:27 / Updated at June 12, 2020 16:52