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

Identification

Name
5-[(5-fluoro-3-methyl-1H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile
Accession Number
DB07935
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: 292.2673
Monoisotopic: 292.076039135
Chemical Formula
C16H9FN4O
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
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
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
25218427
PubChem Substance
99444406
ChemSpider
23334493
BindingDB
27576
ChEMBL
CHEMBL473119
HET
I15
PDB Entries
2jle

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 Solubility0.0158 mg/mLALOGPS
logP3.14ALOGPS
logP2.78ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)14.33ChemAxon
pKa (Strongest Basic)2.41ChemAxon
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-MSNot Available
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 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
Diaryl ether / Benzopyrazole / Indazole / Phenoxy compound / Benzonitrile / Phenol ether / Aryl fluoride / Aryl halide / Monocyclic benzene moiety / Benzenoid
show 14 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

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. [PubMed:10592235]

Drug created on September 15, 2010 15:27 / Updated on May 01, 2018 23:39