N-{2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]phenyl}ethanesulfonamide

Identification

Name
N-{2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]phenyl}ethanesulfonamide
Accession Number
DB07000
Description
Not Available
Type
Small Molecule
Groups
Experimental
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Structure
Thumb
Weight
Average: 442.439
Monoisotopic: 442.091117498
Chemical Formula
C21H16F2N4O3S
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
USerine/threonine-protein kinase B-rafNot 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
Affected organisms
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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This 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.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbonyl compounds
Direct Parent
Aryl-phenylketones
Alternative Parents
Bipyridines and oligopyridines / Sulfanilides / Pyrrolopyridines / Benzoyl derivatives / Fluorobenzenes / Aryl fluorides / Substituted pyrroles / Organic sulfonamides / Organosulfonamides / Heteroaromatic compounds
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Substituents
Aminosulfonyl compound / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Aryl-phenylketone / Azacycle / Benzenoid / Benzoyl / Bipyridine / Fluorobenzene
show 24 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
ILXJWLWSYAWJKZ-UHFFFAOYSA-N
InChI
InChI=1S/C21H16F2N4O3S/c1-2-31(29,30)27-17-6-5-16(22)18(19(17)23)20(28)15-11-26-21-14(15)8-13(10-25-21)12-4-3-7-24-9-12/h3-11,27H,2H2,1H3,(H,25,26)
IUPAC Name
N-{2,4-difluoro-3-[5-(pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl}ethane-1-sulfonamide
SMILES
CCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CN=CC=C2)=C1F

References

General References
Not Available
PubChem Compound
24180720
PubChem Substance
99443471
ChemSpider
22376239
PDBe Ligand
325
PDB Entries
4fk3

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.00359 mg/mLALOGPS
logP3.3ALOGPS
logP2.28ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)7.28ChemAxon
pKa (Strongest Basic)4.67ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area104.81 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity110.48 m3·mol-1ChemAxon
Polarizability42.58 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.7569
Caco-2 permeable-0.6057
P-glycoprotein substrateNon-substrate0.6564
P-glycoprotein inhibitor INon-inhibitor0.5633
P-glycoprotein inhibitor IINon-inhibitor0.6649
Renal organic cation transporterNon-inhibitor0.8828
CYP450 2C9 substrateNon-substrate0.7885
CYP450 2D6 substrateNon-substrate0.8136
CYP450 3A4 substrateNon-substrate0.5
CYP450 1A2 substrateInhibitor0.6751
CYP450 2C9 inhibitorInhibitor0.6508
CYP450 2D6 inhibitorNon-inhibitor0.6806
CYP450 2C19 inhibitorInhibitor0.6589
CYP450 3A4 inhibitorInhibitor0.7192
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9421
Ames testNon AMES toxic0.6493
CarcinogenicityNon-carcinogens0.6202
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5163 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8381
hERG inhibition (predictor II)Non-inhibitor0.648
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

Targets

Kind
Protein
Organism
Humans
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, a...
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 12, 2020 10:52

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