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PLX-4720

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Identification

Generic Name
PLX-4720
DrugBank Accession Number
DB06999
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 413.826
Monoisotopic: 413.041246136
Chemical Formula
C17H14ClF2N3O3S
Synonyms
  • N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide
External IDs
  • PLX 4720
  • PLX-4720
  • PLX4720
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
AVascular endothelial growth factor receptor 2
inhibitor
Humans
ASerine/threonine-protein kinase B-raf
inhibitor
Humans
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 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
Sulfanilides / Pyrrolopyridines / Benzoyl derivatives / Fluorobenzenes / Aryl chlorides / Aryl fluorides / Organic sulfonamides / Organosulfonamides / Pyridines and derivatives / Substituted pyrroles
show 11 more
Substituents
Aminosulfonyl compound / Aromatic heteropolycyclic compound / Aryl chloride / Aryl fluoride / Aryl halide / Aryl-phenylketone / Azacycle / Benzenoid / Benzoyl / Fluorobenzene
show 25 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
EQY31RO8HA
CAS number
918505-84-7
InChI Key
YZDJQTHVDDOVHR-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=CC=C(F)C(C(=O)C2=CNC3=C2C=C(Cl)C=N3)=C1F

References

General References
Not Available
PubChem Compound
24180719
PubChem Substance
99443470
ChemSpider
22376238
BindingDB
25617
ChEBI
90295
ChEMBL
CHEMBL1230020
ZINC
ZINC000039059267
PDBe Ligand
324
PDB Entries
3c4c / 4wo5

Clinical Trials

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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 Solubility0.00422 mg/mLALOGPS
logP3.59ALOGPS
logP2.98Chemaxon
logS-5ALOGPS
pKa (Strongest Acidic)8.87Chemaxon
pKa (Strongest Basic)0.75Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area91.92 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity96.83 m3·mol-1Chemaxon
Polarizability38.38 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
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0001900000-a73314cd7e7f9712af67
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-4002900000-d5ca21f38d7da68b22af
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03yi-9003800000-29b6f72e508ac01e660a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-3102900000-64784395a8bc24c29c9e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pir-6974100000-5b97aa76500df4a12417
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01td-0920100000-11418eb5585d79fda3c3
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]-192.92645
predicted
DeepCCS 1.0 (2019)
[M+H]+195.28447
predicted
DeepCCS 1.0 (2019)
[M+Na]+201.73625
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Vascular endothelial growth factor receptor 2
Kind
Protein
Organism
Humans
Pharmacological action
Yes
Actions
Inhibitor
General Function
Tyrosine-protein kinase that acts as a cell-surface receptor for VEGFA, VEGFC and VEGFD. Plays an essential role in the regulation of angiogenesis, vascular development, vascular permeability, and embryonic hematopoiesis. Promotes proliferation, survival, migration and differentiation of endothelial cells. Promotes reorganization of the actin cytoskeleton. Isoforms lacking a transmembrane domain, such as isoform 2 and isoform 3, may function as decoy receptors for VEGFA, VEGFC and/or VEGFD. Isoform 2 plays an important role as negative regulator of VEGFA- and VEGFC-mediated lymphangiogenesis by limiting the amount of free VEGFA and/or VEGFC and preventing their binding to FLT4. Modulates FLT1 and FLT4 signaling by forming heterodimers. Binding of vascular growth factors to isoform 1 leads to the activation of several signaling cascades. Activation of PLCG1 leads to the production of the cellular signaling molecules diacylglycerol and inositol 1,4,5-trisphosphate and the activation of protein kinase C. Mediates activation of MAPK1/ERK2, MAPK3/ERK1 and the MAP kinase signaling pathway, as well as of the AKT1 signaling pathway. Mediates phosphorylation of PIK3R1, the regulatory subunit of phosphatidylinositol 3-kinase, reorganization of the actin cytoskeleton and activation of PTK2/FAK1. Required for VEGFA-mediated induction of NOS2 and NOS3, leading to the production of the signaling molecule nitric oxide (NO) by endothelial cells. Phosphorylates PLCG1. Promotes phosphorylation of FYN, NCK1, NOS3, PIK3R1, PTK2/FAK1 and SRC
Specific Function
Atp binding
Gene Name
KDR
Uniprot ID
P35968
Uniprot Name
Vascular endothelial growth factor receptor 2
Molecular Weight
151525.555 Da
References
  1. Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Details2. Serine/threonine-protein kinase B-raf
Kind
Protein
Organism
Humans
Pharmacological action
Yes
Actions
Inhibitor
General Function
Protein kinase involved in the transduction of mitogenic signals from the cell membrane to the nucleus (Probable). Phosphorylates MAP2K1, and thereby activates the MAP kinase signal transduction pathway (PubMed:21441910, PubMed:29433126). Phosphorylates PFKFB2 (PubMed:36402789). May play a role in the postsynaptic responses of hippocampal neurons (PubMed:1508179)
Specific Function
Atp binding
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. [Article]
  2. Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]

Drug created at September 15, 2010 21:18 / Updated at August 26, 2024 19:21