Identification
NameN-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}propane-1-sulfonamide
Accession NumberDB06999
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIIEQY31RO8HA
CAS numberNot Available
WeightAverage: 413.826
Monoisotopic: 413.041246136
Chemical FormulaC17H14ClF2N3O3S
InChI KeyYZDJQTHVDDOVHR-UHFFFAOYSA-N
InChI
InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)
IUPAC Name
N-(3-{5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl}-2,4-difluorophenyl)propane-1-sulfonamide
SMILES
CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(Cl)C=C23)=C(F)C=C1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Serine/threonine-protein kinase B-rafProteinunknownNot AvailableHumanP15056 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00422 mg/mLALOGPS
logP3.59ALOGPS
logP2.98ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)7.17ChemAxon
pKa (Strongest Basic)1.65ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area91.92 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity96.83 m3·mol-1ChemAxon
Polarizability38.45 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+0.7446
Caco-2 permeable-0.6212
P-glycoprotein substrateNon-substrate0.6106
P-glycoprotein inhibitor INon-inhibitor0.6216
P-glycoprotein inhibitor IINon-inhibitor0.8019
Renal organic cation transporterNon-inhibitor0.843
CYP450 2C9 substrateNon-substrate0.7671
CYP450 2D6 substrateNon-substrate0.8141
CYP450 3A4 substrateSubstrate0.5493
CYP450 1A2 substrateInhibitor0.5638
CYP450 2C9 inhibitorInhibitor0.5789
CYP450 2D6 inhibitorNon-inhibitor0.7384
CYP450 2C19 inhibitorInhibitor0.6462
CYP450 3A4 inhibitorInhibitor0.6589
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9423
Ames testNon AMES toxic0.6404
CarcinogenicityNon-carcinogens0.771
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5198 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5504
hERG inhibition (predictor II)Non-inhibitor0.5934
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl-phenylketones
Alternative ParentsSulfanilides / Pyrrolopyridines / Benzoyl derivatives / Fluorobenzenes / Aryl chlorides / Aryl fluorides / Organic sulfonamides / Organosulfonamides / Pyridines and derivatives / Substituted pyrroles
SubstituentsAryl-phenylketone / Sulfanilide / Pyrrolopyridine / Benzoyl / Fluorobenzene / Halobenzene / Aryl chloride / Aryl fluoride / Aryl halide / Monocyclic benzene moiety
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Protein serine/threonine kinase activity
Specific Function:
Protein kinase involved in the transduction of mitogenic signals from the cell membrane to the nucleus. May play a role in the postsynaptic responses of hippocampal neuron. Phosphorylates MAP2K1, and thereby contributes to the MAP kinase signal transduction pathway.
Gene Name:
BRAF
Uniprot ID:
P15056
Uniprot Name:
Serine/threonine-protein kinase B-raf
Molecular Weight:
84436.135 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 15:18 / Updated on June 11, 2017 21:04