General Information of the Compound
| Compound ID |
CP0387981
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| Compound Name |
(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(2-quinolin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
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| Structure |
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| Formula |
C31H35NO4S
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| Molecular Weight |
517.691
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| Canonical SMILES |
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSc1ccc2ccccc2n1
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| InChI |
InChI=1S/C31H35NO4S/c1-18-14-23-22-10-9-20-15-21(33)12-13-29(20,2)28(22)25(34)16-30(23,3)31(18,36)26(35)17-37-27-11-8-19-6-4-5-7-24(19)32-27/h4-8,11-13,15,18,22-23,25,28,34,36H,9-10,14,16-17H2,1-3H3/t18-,22+,23+,25+,28-,29+,30+,31+/m1/s1
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| InChIKey |
BSABEXCGYNCVLE-XFBAUXGISA-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: PT00870, Glucocorticoid receptor
Protein ID: PT00967, Glucocorticoid receptor