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TAK-632 25mg

CAT: 0628-A13323-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0628-A13323-25Size:25 mg
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CAS Number
1228591-30-7

Chemical Information

Tak-632

TAK-632 is a member of the class of benzothiazoles that is 1,3-benzothiazole substituted by (cyclopropanecarbonyl)amino, 4-fluoro-3-{2-[3-(trifluoromethyl)phenyl]acetamido}phenoxy, and cyano groups at positions 2, 6 and 7, respectively. It is a potent pan-RAF inhibitor with IC50 of 1.4, 2.4 and 8.3 nM for CRAF, BRAFV600E, BRAFWT, respectively. It has a role as a necroptosis inhibitor, an antineoplastic agent, an apoptosis inducer, a B-Raf inhibitor and an EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a secondary carboxamide, a nitrile, an aromatic ether, a member of benzothiazoles, a cyclopropylcarboxamide, a member of (trifluoromethyl)benzenes and a member of monofluorobenzenes.

CAS Number1228591-30-7
PubChem CID46209401
IUPAC NameN-[7-cyano-6-[4-fluoro-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
Molecular FormulaC27H18F4N4O3S
Molecular Weight554.5
XLogP5.3
Topological Polar Surface Area132
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count39
Formal Charge0
Complexity957
SMILES
C1CC1C(=O)NC2=NC3=C(S2)C(=C(C=C3)OC4=CC(=C(C=C4)F)NC(=O)CC5=CC(=CC=C5)C(F)(F)F)C#N
InChI
InChI=1S/C27H18F4N4O3S/c28-19-7-6-17(12-21(19)33-23(36)11-14-2-1-3-16(10-14)27(29,30)31)38-22-9-8-20-24(18(22)13-32)39-26(34-20)35-25(37)15-4-5-15/h1-3,6-10,12,15H,4-5,11H2,(H,33,36)(H,34,35,37)
InChIKey
OJFKUJDRGJSAQB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Tak-632
CAS: 1228591-30-7
CID: 46209401
Formula: C27H18F4N4O3S
MW: 554.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight554.5
XLogP35.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass554.10357427
Monoisotopic Mass554.10357427
Topological Polar Surface Area132 Ų
Heavy Atom Count39
Formal Charge0
Complexity957
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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A8226-STAK-632
466789-01TAK 632
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