VELSECORAT

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Synonyms
Status
Molecule Category Free-form
UNII P30N0911C2

Structure

InChI Key ZZWJKLGCDHYVMB-BWGXUDETSA-N
Smiles C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N[C@@H]3CCOC3)c2)c1)c1ccc2c(c1)OCCO2
InChI
InChI=1S/C32H32F2N4O6/c1-19(36-31(40)32(2,33)34)29(20-6-9-27-28(16-20)43-13-12-42-27)44-25-7-8-26-22(15-25)17-35-38(26)24-5-3-4-21(14-24)30(39)37-23-10-11-41-18-23/h3-9,14-17,19,23,29H,10-13,18H2,1-2H3,(H,36,40)(H,37,39)/t19-,23+,29-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H32F2N4O6
Molecular Weight 606.63
AlogP 4.6
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 112.94
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 44.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group C Nuclear hormone receptor subfamily 3 group C member 1
- 0.056-0.9 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.056-0.9 - - -
Rattus norvegicus
- 0.3 - - 39-76

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL3666807
FDA SRS P30N0911C2
Guide to Pharmacology 9325
PubChem 139593415
SureChEMBL SCHEMBL1456757
ZINC ZINC000068152777
CONTENTS