PH-797804

Identification

Generic Name
PH-797804
DrugBank Accession Number
DB07941
Background

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

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 477.299
Monoisotopic: 476.054711541
Chemical Formula
C22H19BrF2N2O3
Synonyms
Not Available
External IDs
  • PH 797804
  • PH-797804
  • PH797804

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UMitogen-activated protein kinase 14Not AvailableHumans
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
Chemical TaxonomyProvided by Classyfire
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
Alkyl aryl ether / Aromatic heteromonocyclic compound / Aryl bromide / Aryl fluoride / Aryl halide / Azacycle / Benzamide / Benzoyl / Carboxamide group / Carboxylic acid derivative
show 26 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
organofluorine compound, organobromine compound, aromatic ether, benzamides, pyridone (CHEBI:82715)
Affected organisms
Not Available

Chemical Identifiers

UNII
SI09I1V827
CAS number
586379-66-0
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

References

General References
Not Available
PubChem Compound
22049997
PubChem Substance
99444412
ChemSpider
10796940
BindingDB
50314073
ChEBI
82715
ChEMBL
CHEMBL1088751
ZINC
ZINC000013980453
PDBe Ligand
I45
PDB Entries
3hll

Clinical Trials

Clinical Trials
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PhaseStatusPurposeConditionsCountStart DateWhy Stopped100+ additional columns
2CompletedTreatmentChronic Obstructive Pulmonary Disease (COPD)3somestatusstop reasonjust information to hide
2CompletedTreatmentOsteoarthritis (OA)1somestatusstop reasonjust information to hide
2CompletedTreatmentPostherpetic Neuralgia1somestatusstop reasonjust information to hide
2CompletedTreatmentRheumatoid Arthritis2somestatusstop reasonjust information to hide
1CompletedNot AvailableChronic Obstructive Pulmonary Disease (COPD)1somestatusstop reasonjust information to hide

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)-0.72Chemaxon
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/MSsplash10-002b-0000900000-00b2ac59f55866198452
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-056u-0000900000-51b31c9f9c4446f30fd3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-002b-0100900000-583bd97d090e9afaf697
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-016r-5303900000-1701701ddb529b41548a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014j-0903500000-453e49de65ba9bff3f5f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00os-9305400000-68409b0e0e7ab7b57076
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]-195.83183
predicted
DeepCCS 1.0 (2019)
[M+H]+198.18985
predicted
DeepCCS 1.0 (2019)
[M+Na]+204.28299
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Humans
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. [Article]

Drug created at September 15, 2010 21:27 / Updated at June 12, 2020 16:52