CLESACOSTAT

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 752DF9PPPI

Structure
InChI Key LXZMHBHEXAELHH-UHFFFAOYSA-N
Smile COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(cnn2C(C)C)C3)cc(-c2ccc(C(=O)O)cc2)n1
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)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H30N4O5
Molecular Weight 502.57
AlogP 4.28
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 114.62
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 37.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Ligase
- 9-30 - - -
Enzyme
- 12-33 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- 11700 - - -
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
- 94000 - - -
Transporter Primary active transporter ATP-binding cassette ABCC subfamily
- 39000 - - -
Transporter Primary active transporter ATP-binding cassette ABCG subfamily
- 68000 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Non-alcoholic Fatty Liver Disease 2 D065626 ClinicalTrials
Non-alcoholic Fatty Liver Disease 2 D065626 ClinicalTrials
Liver Diseases 1 D008107 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL4567446
FDA SRS 752DF9PPPI
SureChEMBL SCHEMBL899298
ZINC ZINC000114805174
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