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KRASG12C IN-17

CAT: 0013-GTR19273756-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19273756-01Size:10 mg
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Description
KRASG12C IN-17 is an orally active covalent inhibitor of KRASG12C, demonstrating potent inhibitory activity in KRASG12C-mutant cancer cells (NCI-H23 IC50 = 0.7 nM; NCI-H358 IC50 = 0.5 nM) . It efficiently and irreversibly forms a covalent bond with KRASG12C in both GDP-bound and GMPPNP-bound states, with a modification rate exceeding 96%. KRASG12C IN-17 is applicable for research on KRAS-driven tumors, including colorectal cancer.
CAS Number
2966924-23-0
Smiles
C (OC=1N=C (C2=C (N1) C (F) =C (C (F) =C2) C=3C4=C (C=CC3) C=CC=C4C#C) N5C[C@H] (CC#N) N (C (C (=C) F) =O) CC5) C67N (CCC6) CCC7
Molecular Formula
C37H33F3N6O2
Molecular Weight
650.71
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Krasg12C IN-17
CAS Number2966924-23-0
PubChem CID169131470
IUPAC Name2-[(2S)-4-[7-(8-ethynylnaphthalen-1-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
Molecular FormulaC37H33F3N6O2
Molecular Weight650.7
XLogP6.5
Topological Polar Surface Area85.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Heavy Atom Count48
Formal Charge0
Complexity1300
SMILES
C=C(C(=O)N1CCN(C[C@@H]1CC#N)C2=NC(=NC3=C(C(=C(C=C32)F)C4=CC=CC5=C4C(=CC=C5)C#C)F)OCC67CCCN6CCC7)F
InChI
InChI=1S/C37H33F3N6O2/c1-3-24-8-4-9-25-10-5-11-27(30(24)25)31-29(39)20-28-33(32(31)40)42-36(48-22-37-13-6-16-45(37)17-7-14-37)43-34(28)44-18-19-46(35(47)23(2)38)26(21-44)12-15-41/h1,4-5,8-11,20,26H,2,6-7,12-14,16-19,21-22H2/t26-/m0/s1
InChIKey
PSTLLABDLNMWBW-SANMLTNESA-N
Chemical Structure
2D Structure
2D structure of Krasg12C IN-17
CAS: 2966924-23-0
CID: 169131470
Formula: C37H33F3N6O2
MW: 650.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight650.7
XLogP36.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass650.26170880
Monoisotopic Mass650.26170880
Topological Polar Surface Area85.6 Ų
Heavy Atom Count48
Formal Charge0
Complexity1300
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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