clesacostat   Click here for help

GtoPdb Ligand ID: 12242

Synonyms: PF-05221304 | PF05221304
Compound class: Synthetic organic
Comment: Clesacostat (PF-05221304) is an acetyl-CoA carboxylase (ACC) inhibitor [3]. It was designed to treat non-alcoholic steatohepatitis (NASH) by targeting disordered lipid metabolism in the liver.
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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 114.62
Molecular weight 502.56
XLogP 4.38
No. Lipinski's rules broken 1
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Canonical SMILES COc1cc(cc(n1)c1ccc(cc1)C(=O)O)C(=O)N1CCC2(CC1)CC(=O)c1c(C2)cnn1C(C)C
Isomeric SMILES CC(C)n1c2c(CC3(CCN(CC3)C(=O)c3cc(nc(c3)OC)c3ccc(cc3)C(=O)O)CC2=O)cn1
InChI InChI=1S/C28H30N4O5/c1-17(2)32-25-21(16-29-32)14-28(15-23(25)33)8-10-31(11-9-28)26(34)20-12-22(30-24(13-20)37-3)18-4-6-19(7-5-18)27(35)36/h4-7,12-13,16-17H,8-11,14-15H2,1-3H3,(H,35,36)
Classification Click here for help
Compound class Synthetic organic
International Nonproprietary Names Click here for help
INN number INN
11615 clesacostat
Synonyms Click here for help
PF-05221304 | PF05221304
Database Links Click here for help
BindingDB Ligand 50511112
CAS Registry No. 1370448-25-1 (source: WHO INN record)
ChEMBL Ligand CHEMBL4567446
GtoPdb PubChem SID 473153830
PubChem CID 57496611
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UniChem Compound Search for chemical match using the InChIKey LXZMHBHEXAELHH-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey LXZMHBHEXAELHH-UHFFFAOYSA-N