3-HYDROXY-17-GLUTAROYLOXY-16,17-SECOESTRA-1,3,5(10)-TRIENE-16-NITRILE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key ROKSQMRQLLIFEQ-ISHFTEKXSA-N
Smiles C[C@]1(COC(=O)CCCC(=O)O)CC[C@H]2[C@@H](CCc3cc(O)ccc23)[C@@H]1CC#N
InChI
InChI=1S/C23H29NO5/c1-23(14-29-22(28)4-2-3-21(26)27)11-9-18-17-8-6-16(25)13-15(17)5-7-19(18)20(23)10-12-24/h6,8,13,18-20,25H,2-5,7,9-11,14H2,1H3,(H,26,27)/t18-,19-,20+,23-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H29NO5
Molecular Weight 399.48
AlogP 3.87
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 107.62
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 29.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 19 Cytochrome P450 family 19A Cytochrome P450 19A1
- - - - 16.55-67.33
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- - - - 13.78-67.33

Cross References

Resources Reference
ChEMBL CHEMBL2260507
PubChem 76319278
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