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B-Raf IN 18

CAT: 0804-HY-120676-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-120676-01Size:1 mg
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Description
B-Raf IN 18 (compound 26) is a B-Raf inhibitor, with IC50 of 3.8 nM. B-Raf IN 18 can be used in anti-cancer related research[1].
CAS Number
1244644-50-5
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/b-raf-in-18.html
Smiles
O=S(C1=C(C=CC=C1F)F)(NC2=CC=CC(C3=C(SC(C(C)C)=N3)C4=NC(NC5=CC=C(N=C5)N6CCOCC6)=NC=C4)=C2F)=O
Molecular Formula
C31H28F3N7O3S2
Molecular Weight
667.72
References & Citations
[1]Stellwagen JC, et al. Development of potent B-RafV600E inhibitors containing an arylsulfonamide headgroup. Bioorg Med Chem Lett. 2011 Aug 1;21 (15) :4436-40.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
B-Raf

Chemical Information

B-Raf IN 18
CAS Number1244644-50-5
PubChem CID56673516
IUPAC Name2,6-difluoro-N-[2-fluoro-3-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
Molecular FormulaC31H28F3N7O3S2
Molecular Weight667.7
XLogP5.5
Topological Polar Surface Area159
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count9
Heavy Atom Count46
Formal Charge0
Complexity1080
SMILES
CC(C)C1=NC(=C(S1)C2=NC(=NC=C2)NC3=CN=C(C=C3)N4CCOCC4)C5=C(C(=CC=C5)NS(=O)(=O)C6=C(C=CC=C6F)F)F
InChI
InChI=1S/C31H28F3N7O3S2/c1-18(2)30-39-27(20-5-3-8-23(26(20)34)40-46(42,43)29-21(32)6-4-7-22(29)33)28(45-30)24-11-12-35-31(38-24)37-19-9-10-25(36-17-19)41-13-15-44-16-14-41/h3-12,17-18,40H,13-16H2,1-2H3,(H,35,37,38)
InChIKey
AEUDFMRQSRTMSH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of B-Raf IN 18
CAS: 1244644-50-5
CID: 56673516
Formula: C31H28F3N7O3S2
MW: 667.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight667.7
XLogP35.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count9
Exact Mass667.16471461
Monoisotopic Mass667.16471461
Topological Polar Surface Area159 Ų
Heavy Atom Count46
Formal Charge0
Complexity1080
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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