compound 37 [PMID: 36384290]   Click here for help

GtoPdb Ligand ID: 12256

Compound class: Synthetic organic
Comment: This compound is a KRAS-SOS1 interaction inhibitor that was designed for potential to treat KRAS-driven cancers [1]. It binds directly to SOS1 to disrupt the protein-protein interaction, and this action blocks guanine nucleotide exchange on KRAS and reduces KRAS activation.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 94.38
Molecular weight 536.21
XLogP 4.17
No. Lipinski's rules broken 0
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Canonical SMILES N#CC1(CC1)C(=O)N1CCN2[C@H](C1)COc1c2cc2c(nc(nc2c1)C)N[C@@H](c1cccc(c1F)C(F)F)C
Isomeric SMILES Cc1nc2cc3OC[C@@H]4N(CCN(C(=O)C5(C#N)CC5)C4)c3cc2c(N[C@H](C)c2cccc(C(F)F)c2F)n1
InChI InChI=1S/C28H27F3N6O2/c1-15(18-4-3-5-19(24(18)29)25(30)31)33-26-20-10-22-23(11-21(20)34-16(2)35-26)39-13-17-12-36(8-9-37(17)22)27(38)28(14-32)6-7-28/h3-5,10-11,15,17,25H,6-9,12-13H2,1-2H3,(H,33,34,35)/t15-,17-/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
GtoPdb PubChem SID 473153844
PubChem CID 165437863
Search Google for chemical match using the InChIKey KKFFOOWORPUAJB-NVXWUHKLSA-N
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