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

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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 JHJDBJDQRPDOBI-HXCWGJBXSA-N
Smiles C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1C\C(=C/c5cccc(OCCCn6ccnc6)c5)\[C@@H]2O
InChI
InChI=1S/C32H42N2O3/c1-31-11-9-25(35)20-24(31)7-8-27-28(31)10-12-32(2)29(27)19-23(30(32)36)17-22-5-3-6-26(18-22)37-16-4-14-34-15-13-33-21-34/h3,5-7,13,15,17-18,21,25,27-30,35-36H,4,8-12,14,16,19-20H2,1-2H3/b23-17+/t25-,27+,28-,29-,30-,31-,32-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H42N2O3
Molecular Weight 502.69
AlogP 4.65
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 67.5
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 37.0

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
- 9100 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 9100 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2282053
PubChem 24205804
SureChEMBL SCHEMBL13685377
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