PH-797804

Identification

Name
PH-797804
Accession Number
DB07941  (DB11722)
Type
Small Molecule
Groups
Investigational
Description

PH-797804 has been investigated for the treatment of Osteoarthritis.

Structure
Thumb
Synonyms
Not Available
External IDs
PH 797804 / PH-797804 / PH797804
Categories
Not Available
UNII
SI09I1V827
CAS number
586379-66-0
Weight
Average: 477.299
Monoisotopic: 476.054711541
Chemical Formula
C22H19BrF2N2O3
InChI Key
KCAJXIDMCNPGHZ-UHFFFAOYSA-N
InChI
InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)
IUPAC Name
3-{3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1,2-dihydropyridin-1-yl}-N,4-dimethylbenzamide
SMILES
CNC(=O)C1=CC=C(C)C(=C1)N1C(C)=CC(OCC2=C(F)C=C(F)C=C2)=C(Br)C1=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UMitogen-activated protein kinase 14Not 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
22049997
PubChem Substance
99444412
ChemSpider
10796940
BindingDB
50314073
ChEBI
82715
ChEMBL
CHEMBL1088751
HET
I45
PDB Entries
3hll

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedNot AvailableChronic Obstructive Pulmonary Disease (COPD)1
1CompletedBasic ScienceHealthy Volunteers4
1WithdrawnBasic ScienceHealthy Volunteers1
1WithdrawnBasic SciencePain1
2CompletedTreatmentChronic Obstructive Pulmonary Disease (COPD)1
2CompletedTreatmentOsteoarthritis (OA)1
2CompletedTreatmentPostherpetic Neuralgia1
2CompletedTreatmentPulmonary Disease, Chronic Obstructive2
2CompletedTreatmentRheumatoid Arthritis2

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 Solubility0.00321 mg/mLALOGPS
logP4.21ALOGPS
logP4.24ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)14.79ChemAxon
pKa (Strongest Basic)-0.94ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area58.64 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity116.85 m3·mol-1ChemAxon
Polarizability43.79 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9876
Blood Brain Barrier+0.985
Caco-2 permeable+0.5871
P-glycoprotein substrateNon-substrate0.7582
P-glycoprotein inhibitor IInhibitor0.5055
P-glycoprotein inhibitor IIInhibitor0.8736
Renal organic cation transporterNon-inhibitor0.8252
CYP450 2C9 substrateNon-substrate0.8136
CYP450 2D6 substrateNon-substrate0.7862
CYP450 3A4 substrateSubstrate0.6126
CYP450 1A2 substrateNon-inhibitor0.638
CYP450 2C9 inhibitorNon-inhibitor0.5186
CYP450 2D6 inhibitorNon-inhibitor0.8808
CYP450 2C19 inhibitorNon-inhibitor0.5466
CYP450 3A4 inhibitorInhibitor0.5501
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8346
Ames testNon AMES toxic0.7943
CarcinogenicityNon-carcinogens0.755
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.2818 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9832
hERG inhibition (predictor II)Inhibitor0.5915
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 benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Benzamides
Alternative Parents
p-Toluamides / Benzoyl derivatives / Alkyl aryl ethers / Dihydropyridines / Fluorobenzenes / Methylpyridines / Pyridinones / Aryl fluorides / Aryl bromides / Heteroaromatic compounds
show 10 more
Substituents
P-toluamide / Toluamide / Benzamide / Benzoyl / Alkyl aryl ether / Methylpyridine / Dihydropyridine / Fluorobenzene / Halobenzene / Toluene
show 26 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
organofluorine compound, organobromine compound, aromatic ether, benzamides, pyridone (CHEBI:82715)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Protein serine/threonine kinase activity
Specific Function
Serine/threonine kinase which acts as an essential component of the MAP kinase signal transduction pathway. MAPK14 is one of the four p38 MAPKs which play an important role in the cascades of cellu...
Gene Name
MAPK14
Uniprot ID
Q16539
Uniprot Name
Mitogen-activated protein kinase 14
Molecular Weight
41292.885 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 December 01, 2017 15:58