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Dabrafenib (GSK2118436)

CAT: 0607-B1407-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0607-B1407-50Size:50 mg
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Description
Inhibitor of BRAF(V600) mutants
CAS Number
1195765-45-7
Product Name Alternative
N-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
Field of Research
MAPK Signaling Raf
Purity
0.9836
Form
A solid
Solubility
≥26 mg/mL in DMSO; insoluble in H2O; ≥2.59 mg/mL in EtOH with gentle warming and ultrasonic
Smiles
CC(C)(C)C1=NC(=C(S1)C2=NC(=NC=C2)N)C3=C(C(=CC=C3)NS(=O)(=O)C4=C(C=CC=C4F)F)F
Molecular Formula
C23H20F3N5O2S2
Molecular Weight
519.56
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Dabrafenib

Dabrafenib is an organofluorine compound and antineoplastic agent, used as its mesylate salt in treatment of metastatic melanoma. It has a role as an anticoronaviral agent, an antineoplastic agent and a B-Raf inhibitor. It is a sulfonamide, an organofluorine compound, an aminopyrimidine and a member of 1,3-thiazoles.

CAS Number1195765-45-7
PubChem CID44462760
IUPAC NameN-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
Molecular FormulaC23H20F3N5O2S2
Molecular Weight519.6
XLogP4.8
Topological Polar Surface Area147
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count35
Formal Charge0
Complexity817
SMILES
CC(C)(C)C1=NC(=C(S1)C2=NC(=NC=C2)N)C3=C(C(=CC=C3)NS(=O)(=O)C4=C(C=CC=C4F)F)F
InChI
InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)
InChIKey
BFSMGDJOXZAERB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dabrafenib
CAS: 1195765-45-7
CID: 44462760
Formula: C23H20F3N5O2S2
MW: 519.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight519.6
XLogP34.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass519.10105173
Monoisotopic Mass519.10105173
Topological Polar Surface Area147 Ų
Heavy Atom Count35
Formal Charge0
Complexity817
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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