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BRAF V600E/CRAF-IN-2

CAT: 0804-HY-146443Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-146443Size:1 Each
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Description
BRAF V600E/CRAF-IN-2 (Compound 9c) is a potent inhibitor of BRAF V600E/CRAF with IC50s of 0.888 and 0.229 μM, respectively. BRAF V600E/CRAF-IN-2 triggers apoptosis and cell cycle arrest at G0/G1 phase in HCT-116 colon cancer cell. BRAF V600E/CRAF-IN-2 has the potential for the research of cancer diseases[1].
CAS Number
2499499-62-4
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-2.html
Solubility
10 mM in DMSO
Smiles
CCN1CCN(CC1)C2=CC(C(F)(F)F)=CC(C(NC3=CC=CC(NC4=NC5=CC=CC(OC)=C5C=C4)=C3)=O)=C2
Molecular Formula
C30H30F3N5O2
Molecular Weight
549.59
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-2
CAS Number2499499-62-4
PubChem CID156597866
IUPAC Name3-(4-ethylpiperazin-1-yl)-N-[3-[(5-methoxyquinolin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide
Molecular FormulaC30H30F3N5O2
Molecular Weight549.6
XLogP6.1
Topological Polar Surface Area69.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count40
Formal Charge0
Complexity824
SMILES
CCN1CCN(CC1)C2=CC(=CC(=C2)C(F)(F)F)C(=O)NC3=CC=CC(=C3)NC4=NC5=C(C=C4)C(=CC=C5)OC
InChI
InChI=1S/C30H30F3N5O2/c1-3-37-12-14-38(15-13-37)24-17-20(16-21(18-24)30(31,32)33)29(39)35-23-7-4-6-22(19-23)34-28-11-10-25-26(36-28)8-5-9-27(25)40-2/h4-11,16-19H,3,12-15H2,1-2H3,(H,34,36)(H,35,39)
InChIKey
OTASYYGEHSXRJI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Braf V600E/craf-IN-2
CAS: 2499499-62-4
CID: 156597866
Formula: C30H30F3N5O2
MW: 549.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight549.6
XLogP36.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass549.23515970
Monoisotopic Mass549.23515970
Topological Polar Surface Area69.7 Ų
Heavy Atom Count40
Formal Charge0
Complexity824
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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