General Information of the Compound
| Compound ID |
CP0380980
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| Compound Name |
1-[(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-isoquinolin-1-ylsulfanylethanone
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| Structure |
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| Formula |
C37H38FN3O3S
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| Molecular Weight |
623.794
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| Canonical SMILES |
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=Cc5c(C[C@]34C)cnn5-c3ccc(F)cc3)[C@@H]1CC[C@]2(O)C(=O)CSc1nccc2ccccc12
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| InChI |
InChI=1S/C37H38FN3O3S/c1-35-18-23-20-40-41(26-10-8-25(38)9-11-26)30(23)17-24(35)7-12-28-29-13-15-37(44,36(29,2)19-31(42)33(28)35)32(43)21-45-34-27-6-4-3-5-22(27)14-16-39-34/h3-6,8-11,14,16-17,20,28-29,31,33,42,44H,7,12-13,15,18-19,21H2,1-2H3/t28-,29-,31-,33+,35-,36-,37-/m0/s1
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| InChIKey |
NBXOXGABCSYXKL-VFOGWNHCSA-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