MK-0533

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Synonyms
Status
Molecule Category Free-form
UNII J17152066B

Structure

InChI Key STWITCBWQHTJFJ-XMMPIXPASA-N
Smiles CC[C@@H](Oc1cccc(-n2c(C)c(C(=O)c3ccc(OC)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O
InChI
InChI=1S/C28H24F3NO6/c1-4-24(27(34)35)37-20-7-5-6-18(14-20)32-16(2)25(26(33)17-8-10-19(36-3)11-9-17)22-13-12-21(15-23(22)32)38-28(29,30)31/h5-15,24H,4H2,1-3H3,(H,34,35)/t24-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H24F3NO6
Molecular Weight 527.5
AlogP 6.32
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 86.99
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 38.0

Pharmacology

Mechanism of Action Action Reference
Peroxisome proliferator-activated receptor gamma modulator MODULATOR PubMed
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 1
240-370 - - - -
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
2 9 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Canis lupus familiaris
370 - - - -
Cricetinae
330 - - - -
Homo sapiens
2 9 - - -
Mus musculus
240 - - - -

Target Conservation

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

Cross References

Resources Reference
ChEMBL CHEMBL490029
DrugBank DB15242
FDA SRS J17152066B
PubChem 11678534
SureChEMBL SCHEMBL671319
ZINC ZINC000049878561
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