CCT251545   Click here for help

GtoPdb Ligand ID: 8945

PDB Ligand
Compound class: Synthetic organic
Comment: CCT251545 is a small molecule inhibitor of WNT signalling [2]. The molecular targets of CCT251545 are the protein kinases CDK8 and CDK19 [1]. This is a type I inhibitor, binding in a DMG-in mode.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 63.05
Molecular weight 421.17
XLogP 3.73
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Cn1ncc(c1)c1ccc(cc1)c1cncc(c1N1CCC2(CC1)CCNC2=O)Cl
Isomeric SMILES Cn1ncc(c1)c1ccc(cc1)c1cncc(c1N1CCC2(CC1)CCNC2=O)Cl
InChI InChI=1S/C23H24ClN5O/c1-28-15-18(12-27-28)16-2-4-17(5-3-16)19-13-25-14-20(24)21(19)29-10-7-23(8-11-29)6-9-26-22(23)30/h2-5,12-15H,6-11H2,1H3,(H,26,30)
InChI Key LBFYQISQYCGDDW-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
Database Links Click here for help
GtoPdb PubChem SID 310264726
PubChem CID 77050682
RCSB PDB Ligand 4TV
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