16-[3-{3-(IMIDAZOL-1-YL)PROPOXY}BENZYLIDENE]-5-ANDROSTENE-3BETA,17BETA-DIOL DIACETATE

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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 XAHYEWZIOJAJCF-YLLJFBNRSA-N
Smiles CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C\C(=C/c5cccc(OCCCn6ccnc6)c5)\[C@@H]4OC(=O)C)[C@@H]3CC=C2C1
InChI
InChI=1S/C36H46N2O5/c1-24(39)42-30-11-13-35(3)28(22-30)9-10-31-32(35)12-14-36(4)33(31)21-27(34(36)43-25(2)40)19-26-7-5-8-29(20-26)41-18-6-16-38-17-15-37-23-38/h5,7-9,15,17,19-20,23,30-34H,6,10-14,16,18,21-22H2,1-4H3/b27-19+/t30-,31+,32-,33-,34-,35-,36-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H46N2O5
Molecular Weight 586.76
AlogP 5.41
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 10.0
Polar Surface Area 79.65
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 43.0

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
- - - - 34
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 34

Cross References

Resources Reference
ChEMBL CHEMBL2282052
PubChem 76316194
SureChEMBL SCHEMBL13685547
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