General Information of the Compound
| Compound ID |
CP0400177
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| Compound Name |
1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-quinolin-2-ylsulfanylethanone
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| Structure |
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| Formula |
C37H39N3O3S
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| Molecular Weight |
605.804
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| Canonical SMILES |
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=Cc5c(C[C@]34C)cnn5-c3ccccc3)[C@@H]1CC[C@]2(O)C(=O)CSc1ccc2ccccc2n1
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| InChI |
InChI=1S/C37H39N3O3S/c1-35-19-24-21-38-40(26-9-4-3-5-10-26)30(24)18-25(35)13-14-27-28-16-17-37(43,36(28,2)20-31(41)34(27)35)32(42)22-44-33-15-12-23-8-6-7-11-29(23)39-33/h3-12,15,18,21,27-28,31,34,41,43H,13-14,16-17,19-20,22H2,1-2H3/t27-,28-,31-,34+,35-,36-,37-/m0/s1
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| InChIKey |
HXOIEXFGROQJTJ-BKRLQIJFSA-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: PT00967, Glucocorticoid receptor
Protein ID: PT00870, Glucocorticoid receptor