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ASP2453

CAT: 0931-T39738-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T39738-01Size:1 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, ERK, Kras
Related Pathways
MAPK, GPCR/G Protein
Purity
0.9971
Bioactivity
ASP2453 is a potent, selective, and covalent inhibitor of KRAS G12C that inhibits the Son of Sevenless (SOS) -mediated interaction between KRAS G12C and Raf with an IC50 value of 40 nM.
Smiles
COCCCN1CCC(CC1)Oc1nc(N2CCC3(CN(C3)C(=O)C=C)CC2)c2cc(C3CC3)c(c(OCC(F)(F)F)c2n1)-c1c(C)ccc2[nH]ncc12
Molecular Formula
C40H48F3N7O4
Molecular Weight
747.85
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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
Loading 3D structure...
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

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