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ASP2453

CAT: 1568-C01462-25mgSize: 25 mgDry Ice: NoHazardous: No
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CAT#:1568-C01462-25mgSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2241719-73-1
Target
Ras
Applications
Apoptosis
Molecular Formula
C40H48F3N7O4
Additionnal Information
ASP2453, a potent, selective and covalent KRAS G12C inhibitor, inhibits the Son of Sevenless (SOS) -mediated interaction between KRAS G12C and Raf. ASP2453 is a potential therapeutic agent for KRAS G12C-mutated cancer.
Storage Conditions
3 years -20°C powder

Chemical Information

1-(7-(6-Cyclopropyl-2-((1-(3-methoxypropyl)piperidin-4-yl)oxy)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl)-2,7-diazaspiro[3.5]nonan-2-yl)prop-2-en-1-one
CAS Number2241719-73-1
PubChem CID139508269
IUPAC Name1-[7-[6-cyclopropyl-2-[1-(3-methoxypropyl)piperidin-4-yl]oxy-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
Molecular FormulaC40H48F3N7O4
Molecular Weight747.8
XLogP7.2
Topological Polar Surface Area109
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count12
Rotatable Bond Count12
Heavy Atom Count54
Formal Charge0
Complexity1280
SMILES
CC1=C(C2=C(C=C1)NN=C2)C3=C(C=C4C(=C3OCC(F)(F)F)N=C(N=C4N5CCC6(CC5)CN(C6)C(=O)C=C)OC7CCN(CC7)CCCOC)C8CC8
InChI
InChI=1S/C40H48F3N7O4/c1-4-32(51)50-22-39(23-50)12-17-49(18-13-39)37-29-20-28(26-7-8-26)34(33-25(2)6-9-31-30(33)21-44-47-31)36(53-24-40(41,42)43)35(29)45-38(46-37)54-27-10-15-48(16-11-27)14-5-19-52-3/h4,6,9,20-21,26-27H,1,5,7-8,10-19,22-24H2,2-3H3,(H,44,47)
InChIKey
VEXDXXFHISGELS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(7-(6-Cyclopropyl-2-((1-(3-methoxypropyl)piperidin-4-yl)oxy)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl)-2,7-diazaspiro[3.5]nonan-2-yl)prop-2-en-1-one
CAS: 2241719-73-1
CID: 139508269
Formula: C40H48F3N7O4
MW: 747.8
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight747.8
XLogP37.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count12
Rotatable Bond Count12
Exact Mass747.37198752
Monoisotopic Mass747.37198752
Topological Polar Surface Area109 Ų
Heavy Atom Count54
Formal Charge0
Complexity1280
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

Alternative Products

CatalogName
BA5785-1ASP2453

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