2-[(4-ETHYNYL-2-FLUOROPHENYL)AMINO]-3,4-DIFLUORO-N-(2-HYDROXYETHOXY)BENZAMIDE

Identification

Name
2-[(4-ETHYNYL-2-FLUOROPHENYL)AMINO]-3,4-DIFLUORO-N-(2-HYDROXYETHOXY)BENZAMIDE
Accession Number
DB08208
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: 350.2919
Monoisotopic: 350.087826907
Chemical Formula
C17H13F3N2O3
InChI Key
AMNKRBRQQAMACZ-UHFFFAOYSA-N
InChI
InChI=1S/C17H13F3N2O3/c1-2-10-3-6-14(13(19)9-10)21-16-11(4-5-12(18)15(16)20)17(24)22-25-8-7-23/h1,3-6,9,21,23H,7-8H2,(H,22,24)
IUPAC Name
2-[(4-ethynyl-2-fluorophenyl)amino]-3,4-difluoro-N-(2-hydroxyethoxy)benzamide
SMILES
OCCONC(=O)C1=CC=C(F)C(F)=C1NC1=CC=C(C=C1F)C#C

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UDual specificity mitogen-activated protein kinase kinase 1Not AvailableHuman
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
10150081
PubChem Substance
99444679
ChemSpider
8325589
HET
MRA
PDB Entries
2p55

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 Solubility0.00659 mg/mLALOGPS
logP2.66ALOGPS
logP3.83ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)11.94ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area70.59 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity81.98 m3·mol-1ChemAxon
Polarizability31.44 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8554
Blood Brain Barrier+0.9302
Caco-2 permeable-0.5845
P-glycoprotein substrateNon-substrate0.7122
P-glycoprotein inhibitor IInhibitor0.7462
P-glycoprotein inhibitor IINon-inhibitor0.7546
Renal organic cation transporterNon-inhibitor0.8921
CYP450 2C9 substrateNon-substrate0.8084
CYP450 2D6 substrateNon-substrate0.8068
CYP450 3A4 substrateNon-substrate0.5664
CYP450 1A2 substrateInhibitor0.6049
CYP450 2C9 inhibitorNon-inhibitor0.5666
CYP450 2D6 inhibitorNon-inhibitor0.7935
CYP450 2C19 inhibitorNon-inhibitor0.5503
CYP450 3A4 inhibitorInhibitor0.7494
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7772
Ames testAMES toxic0.5364
CarcinogenicityNon-carcinogens0.6823
BiodegradationNot ready biodegradable0.9928
Rat acute toxicity2.4371 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9892
hERG inhibition (predictor II)Inhibitor0.6022
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 aminobenzoic acids and derivatives. These are benzoic acids (or derivative thereof) containing an amine group attached to the benzene moiety.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Aminobenzoic acids and derivatives
Alternative Parents
4-halobenzoic acids and derivatives / 3-halobenzoic acids and derivatives / Benzoyl derivatives / Aniline and substituted anilines / Fluorobenzenes / Aryl fluorides / Vinylogous amides / Amino acids and derivatives / Secondary amines / Acetylides
show 5 more
Substituents
Aminobenzoic acid or derivatives / 3-halobenzoic acid or derivatives / 4-halobenzoic acid or derivatives / Halobenzoic acid or derivatives / Benzoyl / Aniline or substituted anilines / Fluorobenzene / Halobenzene / Aryl fluoride / Aryl halide
show 18 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Receptor signaling protein tyrosine phosphatase activity
Specific Function
Dual specificity protein kinase which acts as an essential component of the MAP kinase signal transduction pathway. Binding of extracellular ligands such as growth factors, cytokines and hormones t...
Gene Name
MAP2K1
Uniprot ID
Q02750
Uniprot Name
Dual specificity mitogen-activated protein kinase kinase 1
Molecular Weight
43438.65 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 15:29 / Updated on December 01, 2017 16:01