16-[4-(3-CHLOROPROPOXY)BENZYLIDENE]-17-OXO-5-ANDROSTEN-3BETA-OL

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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 FEVWFUCZRCXQCY-FSVOXAQLSA-N
Smiles C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1C\C(=C/c5ccc(OCCCCl)cc5)\C2=O
InChI
InChI=1S/C29H37ClO3/c1-28-12-10-22(31)18-21(28)6-9-24-25(28)11-13-29(2)26(24)17-20(27(29)32)16-19-4-7-23(8-5-19)33-15-3-14-30/h4-8,16,22,24-26,31H,3,9-15,17-18H2,1-2H3/b20-16+/t22-,24+,25-,26-,28-,29-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H37ClO3
Molecular Weight 469.06
AlogP 5.96
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 46.53
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 33.0

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
- - - - 0.2
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 0.2

Cross References

Resources Reference
ChEMBL CHEMBL2282049
PubChem 76308996
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