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BRAF inhibitor

CAT: 0804-HY-10247-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-10247-01Size:5 mg
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Description
BRAF inhibitor (Compound P-0850) is a B-Raf inhibitor with anti-tumor activity[1][2].
CAS Number
918505-61-0
UNSPSC
12352005
Hazard Statement
H302, H317
Target
Raf
Type
Reference compound
Related Pathways
MAPK/ERK Pathway
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/BRAF-inhibitor.html
Purity
99.22
Solubility
DMSO : 50 mg/mL (ultrasonic)
Smiles
CC(C)S(=O)(NC1=CC=C(C(C(C2=CNC3=NC=C(C=C32)C4=CC=CN=C4)=O)=C1F)F)=O
Molecular Formula
C22H18F2N4O3S
Molecular Weight
456.47
Precautions
H302, H317
References & Citations
[1]Prahbha N. Ibrahim, et al. Pyrrolo[2,3-b] pyridine derivatives as protein kinase inhibitors. WO2007002325A1.|[2]Zhang C, et al. Autophagic sequestration of SQSTM1 disrupts the aggresome formation of ubiquitinated proteins during proteasome inhibition. Cell Death Dis. 2022 Jul 15;13 (7) :615.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
B-Raf

Chemical Information

Plx4032

BRAF Inhibitor is any agent that inhibits the serine/threonine-protein kinase BRAF(B-RAF).

CAS Number918505-61-0
PubChem CID53438230
IUPAC NameN-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-2-sulfonamide
Molecular FormulaC22H18F2N4O3S
Molecular Weight456.5
XLogP3.2
Topological Polar Surface Area113
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity778
SMILES
CC(C)S(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C=C(C=N3)C4=CN=CC=C4)F
InChI
InChI=1S/C22H18F2N4O3S/c1-12(2)32(30,31)28-18-6-5-17(23)19(20(18)24)21(29)16-11-27-22-15(16)8-14(10-26-22)13-4-3-7-25-9-13/h3-12,28H,1-2H3,(H,26,27)
InChIKey
SUNCACOTKLUNHD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Plx4032
CAS: 918505-61-0
CID: 53438230
Formula: C22H18F2N4O3S
MW: 456.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight456.5
XLogP33.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass456.10676795
Monoisotopic Mass456.10676795
Topological Polar Surface Area113 Ų
Heavy Atom Count32
Formal Charge0
Complexity778
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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