16-[3-{3-(IMIDAZOL-1-YL)PROPOXY}BENZYLIDENE]-17-OXO-5-ANDROSTEN-3BETA-YL-ACETATE

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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 PSGQQNADOJIIBF-DCNPFPPPSA-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)\C4=O)[C@@H]3CC=C2C1
InChI
InChI=1S/C34H42N2O4/c1-23(37)40-28-10-12-33(2)26(21-28)8-9-29-30(33)11-13-34(3)31(29)20-25(32(34)38)18-24-6-4-7-27(19-24)39-17-5-15-36-16-14-35-22-36/h4,6-8,14,16,18-19,22,28-31H,5,9-13,15,17,20-21H2,1-3H3/b25-18+/t28-,29+,30-,31-,33-,34-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H42N2O4
Molecular Weight 542.71
AlogP 5.42
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 8.0
Polar Surface Area 70.42
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 40.0

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
- - - - 38
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 38

Cross References

Resources Reference
ChEMBL CHEMBL2282051
PubChem 71232175
SureChEMBL SCHEMBL14648208
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