UAB-30

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Synonyms
Status
Molecule Category Free-form
UNII PFP09575EX

Structure

InChI Key PPGNMFUMZSAZCW-VOYUZAMQSA-N
Smiles CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CCCc2ccccc21
InChI
InChI=1S/C20H22O2/c1-15(7-5-8-16(2)14-20(21)22)13-18-11-6-10-17-9-3-4-12-19(17)18/h3-5,7-9,12-14H,6,10-11H2,1-2H3,(H,21,22)/b8-5+,15-7-,16-14+,18-13+

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H22O2
Molecular Weight 294.39
AlogP 4.94
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 37.3
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 22.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 2 Nuclear hormone receptor subfamily 2 group B Nuclear hormone receptor subfamily 2 group B member 1
400-820 - 33-33 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
820 - 33-33 - -
Rattus norvegicus
400-820 - - - 65

Cross References

Resources Reference
ChEMBL CHEMBL3098771
DrugBank DB12316
FDA SRS PFP09575EX
PDB 1O8
PubChem 9904203
SureChEMBL SCHEMBL19357363
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