General Information of the Compound
| Compound ID |
CP0438095
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| Compound Name |
(8R,9S,10R,11S,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-11-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
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| Structure |
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| Formula |
C35H48N2O4S
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| Molecular Weight |
592.846
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| Canonical SMILES |
CC(C)(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@H](C[C@]12C)c1ccc(cc1)N1CCN(CC1)S(C)(=O)=O
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| InChI |
InChI=1S/C35H48N2O4S/c1-33(2,3)16-17-35(39)15-14-31-29-12-8-25-22-27(38)11-13-28(25)32(29)30(23-34(31,35)4)24-6-9-26(10-7-24)36-18-20-37(21-19-36)42(5,40)41/h6-7,9-10,22,28-32,39H,8,11-15,18-21,23H2,1-5H3/t28-,29-,30+,31-,32+,34-,35+/m0/s1
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| InChIKey |
NVYLLDMIRRJUPP-FPPIQGJOSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00894, Androgen receptor
Protein ID: PT00967, Glucocorticoid receptor
Protein ID: PT01172, Progesterone receptor