MK-0752   Click here for help

GtoPdb Ligand ID: 11360

Synonyms: MK0752
Compound class: Synthetic organic
Comment: MK-0752 is a γ-secretase [1] and Notch pathway inhibitor that was originally intended for the treatment of Alzheimer's disease, but was later redeployed for anti-tumour potential.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 79.82
Molecular weight 442.08
XLogP 5.14
No. Lipinski's rules broken 1
Click here for help
Canonical SMILES OC(=O)CCC1CCC(CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(cc1)Cl
Isomeric SMILES OC(=O)CCC1CCC(CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(cc1)Cl
InChI InChI=1S/C21H21ClF2O4S/c22-15-2-5-17(6-3-15)29(27,28)21(18-13-16(23)4-7-19(18)24)11-9-14(10-12-21)1-8-20(25)26/h2-7,13-14H,1,8-12H2,(H,25,26)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoic acid
Synonyms Click here for help
Database Links Click here for help
CAS Registry No. 471905-41-6 (source: PubChem)
ChEMBL Ligand CHEMBL4205422
GtoPdb PubChem SID 440816729
PubChem CID 9803433
Search Google for chemical match using the InChIKey XCGJIFAKUZNNOR-UHFFFAOYSA-N
Search Google for chemicals with the same backbone XCGJIFAKUZNNOR
UniChem Compound Search for chemical match using the InChIKey XCGJIFAKUZNNOR-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey XCGJIFAKUZNNOR-UHFFFAOYSA-N