INT131

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Synonyms
Status
Molecule Category Free-form
UNII E7ILQ6U50J

Structure

InChI Key NMRWDFUZLLQSBN-UHFFFAOYSA-N
Smiles O=S(=O)(Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1ccc(Cl)cc1Cl
InChI
InChI=1S/C21H12Cl4N2O3S/c22-13-5-6-20(16(23)8-13)31(28,29)27-14-9-17(24)21(18(25)10-14)30-15-7-12-3-1-2-4-19(12)26-11-15/h1-11,27H

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H12Cl4N2O3S
Molecular Weight 514.22
AlogP 7.44
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 68.29
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 31.0

Pharmacology

Mechanism of Action Action Reference
Peroxisome proliferator-activated receptor gamma modulator MODULATOR PubMed PubMed Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group C Nuclear hormone receptor subfamily 1 group C member 3
4-170 17 - 10-10 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
4-170 17 - 10-10 -

Target Conservation

Protein: Peroxisome proliferator-activated receptor gamma
Description: Peroxisome proliferator-activated receptor gamma
Organism : Homo sapiens
P37231 ENSG00000132170

Cross References

Resources Reference
ChEMBL CHEMBL1236924
DrugBank DB05490
FDA SRS E7ILQ6U50J
PDB Z12
SureChEMBL SCHEMBL634767
ZINC ZINC000006485945
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