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BRAF V600E/CRAF-IN-1

CAT: 0931-T63448-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T63448-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2499499-56-6
Target
Others, Raf
Related Pathways
Others, MAPK
Bioactivity
BRAF V600E/CRAF-IN-1 is a potent inhibitor of BRAFV600E/CRAF. BRAF V600E/CRAF-IN-1 acts in the G0/G1 phase of HCT-116 colon cancer cells to arrest the cell cycle and cause apoptosis. BRAF V600E/CRAF-IN-1 shows potential for cancer disease research.
Smiles
O(C)C=1C2=C(N=C(NC3=CC(NC(=O)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC=C3)C=C2)C=CC1
Molecular Formula
C25H17F6N3O2
Molecular Weight
505.41
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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