General Information of the Compound
| Compound ID |
CP0400160
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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-naphthalen-2-ylsulfanylethanone
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| Structure |
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| Formula |
C38H39FN2O3S
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| Molecular Weight |
622.806
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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)CSc1ccc2ccccc2c1
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| InChI |
InChI=1S/C38H39FN2O3S/c1-36-19-25-21-40-41(28-11-9-27(39)10-12-28)32(25)18-26(36)8-14-30-31-15-16-38(44,37(31,2)20-33(42)35(30)36)34(43)22-45-29-13-7-23-5-3-4-6-24(23)17-29/h3-7,9-13,17-18,21,30-31,33,35,42,44H,8,14-16,19-20,22H2,1-2H3/t30-,31-,33-,35+,36-,37-,38-/m0/s1
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| InChIKey |
KCFKRXFXWZNIRN-FWTLZLCQSA-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