CCT241161   Click here for help

GtoPdb Ligand ID: 9814

Compound class: Synthetic organic
Comment: CCT241161 is an orally active pan RAF inhibitor that also inhibits SRC family kinases [1]. It was designed to show that the addition of SRC family kinase inhibition alongside RAF inhibition is able to circumvent the paradoxical SRC-mediated re-activation of the RAF-MAP kinase pathway that is observed in tumours with acquired resistance to RAF inhibitors. CCT241161 is marginally more potent in vitro than the analogue CCT196969 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 151.6
Molecular weight 541.19
XLogP 4.21
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CSc1cc(ccc1NC(=O)Nc1cc(nn1c1ccccc1)C(C)(C)C)Oc1ccnc2c1ncc(=O)[nH]2
Isomeric SMILES CSc1cc(ccc1NC(=O)Nc1cc(nn1c1ccccc1)C(C)(C)C)Oc1ccnc2c1ncc(=O)[nH]2
InChI InChI=1S/C28H27N7O3S/c1-28(2,3)22-15-23(35(34-22)17-8-6-5-7-9-17)32-27(37)31-19-11-10-18(14-21(19)39-4)38-20-12-13-29-26-25(20)30-16-24(36)33-26/h5-16H,1-4H3,(H,29,33,36)(H2,31,32,37)
InChI Key DPMYVVGAYAPQNS-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-(5-tert-butyl-2-phenylpyrazol-3-yl)-3-[2-methylsulfanyl-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea
Database Links Click here for help
GtoPdb PubChem SID 354702286
PubChem CID 44132853
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