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BRAF V600E/CRAF-IN-1

CAT: 0804-HY-146442Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-146442Size:1 Each
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Description
BRAF V600E/CRAF-IN-1 (Compound 8b) is a potent inhibitor of BRAF V600E/CRAF. BRAF V600E/CRAF-IN-1 triggers apoptosis and cell cycle arrest at G0/G1 phase in HCT-116 colon cancer cell. BRAF V600E/CRAF-IN-1 has the potential for the research of cancer diseases[1].
CAS Number
2499499-56-6
UNSPSC
12352005
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-v600e-craf-in-1.html
Solubility
10 mM in DMSO
Smiles
COC1=C2C=CC(NC3=CC(NC(C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=O)=CC=C3)=NC2=CC=C1
Molecular Formula
C25H17F6N3O2
Molecular Weight
505.41
References & Citations
[1]El-Damasy AK, et al. 2-Anilinoquinoline based arylamides as broad spectrum anticancer agents with B-RAFV600E/C-RAF kinase inhibitory effects: Design, synthesis, in vitro cell-based and oncogenic kinase assessments. Eur J Med Chem. 2020 Dec 15;208:112756.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Braf V600E/craf-IN-1
CAS Number2499499-56-6
PubChem CID162664089
IUPAC NameN-[3-[(5-methoxyquinolin-2-yl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide
Molecular FormulaC25H17F6N3O2
Molecular Weight505.4
XLogP6.6
Topological Polar Surface Area63.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Heavy Atom Count36
Formal Charge0
Complexity726
SMILES
COC1=CC=CC2=C1C=CC(=N2)NC3=CC(=CC=C3)NC(=O)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C25H17F6N3O2/c1-36-21-7-3-6-20-19(21)8-9-22(34-20)32-17-4-2-5-18(13-17)33-23(35)14-10-15(24(26,27)28)12-16(11-14)25(29,30)31/h2-13H,1H3,(H,32,34)(H,33,35)
InChIKey
ZOFPYTOXNJKYQJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Braf V600E/craf-IN-1
CAS: 2499499-56-6
CID: 162664089
Formula: C25H17F6N3O2
MW: 505.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight505.4
XLogP36.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass505.12249577
Monoisotopic Mass505.12249577
Topological Polar Surface Area63.3 Ų
Heavy Atom Count36
Formal Charge0
Complexity726
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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