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MLN2480 (BIIB-024) 2mg

CAT: 0628-A11240-2Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0628-A11240-2Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1096708-71-2

Chemical Information

Tovorafenib

TAK-580 is a 1,3-thiazolecarboxamide that is 2-[(1R)-1-aminoethyl]-1,3-thiazole-5-carboxylic acid in which the carboxy group undergoes formal condensation with the amino group of 5-chloro-4-(trifluoromethyl)pyridin-2-amine and in which the amino group undergoes formal condensation with the carboxy group of 6-amino-5-chloropyrimidine-4-carboxylic acid. It is a pan-RAF kinase inhibitor which is currently in clinical development for the treatment of radiographically recurrent or progressive low-grade glioma in children and young adults. It has a role as an antineoplastic agent, an apoptosis inducer and a B-Raf inhibitor. It is a secondary carboxamide, an organofluorine compound, an aminopyrimidine, a chloropyridine, a pyrimidinecarboxamide and a 1,3-thiazolecarboxamide.

CAS Number1096708-71-2
PubChem CID25161177
IUPAC Name2-[(1R)-1-[(6-amino-5-chloropyrimidine-4-carbonyl)amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
Molecular FormulaC17H12Cl2F3N7O2S
Molecular Weight506.3
XLogP3
Topological Polar Surface Area164
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Heavy Atom Count32
Formal Charge0
Complexity695
SMILES
C[C@H](C1=NC=C(S1)C(=O)NC2=NC=C(C(=C2)C(F)(F)F)Cl)NC(=O)C3=C(C(=NC=N3)N)Cl
InChI
InChI=1S/C17H12Cl2F3N7O2S/c1-6(28-15(31)12-11(19)13(23)27-5-26-12)16-25-4-9(32-16)14(30)29-10-2-7(17(20,21)22)8(18)3-24-10/h2-6H,1H3,(H,28,31)(H2,23,26,27)(H,24,29,30)/t6-/m1/s1
InChIKey
VWMJHAFYPMOMGF-ZCFIWIBFSA-N
Chemical Structure
2D Structure
2D structure of Tovorafenib
CAS: 1096708-71-2
CID: 25161177
Formula: C17H12Cl2F3N7O2S
MW: 506.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight506.3
XLogP33
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Exact Mass505.0102337
Monoisotopic Mass505.0102337
Topological Polar Surface Area164 Ų
Heavy Atom Count32
Formal Charge0
Complexity695
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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