General Information of the Compound
| Compound ID |
CP0446952
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| Compound Name |
1-[(1S,2R,13S,14S,17R,18S,20S)-7-cyclohexyl-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-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]ethanone
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| Structure |
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| Formula |
C33H45N3O3S2
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| Molecular Weight |
595.875
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| Canonical SMILES |
Cc1nc(SCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=Cc6c(C[C@]5(C)[C@H]4[C@@H](O)C[C@]23C)cnn6C2CCCCC2)sc1C
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| InChI |
InChI=1S/C33H45N3O3S2/c1-19-20(2)41-30(35-19)40-18-28(38)33(39)13-12-25-24-11-10-22-14-26-21(17-34-36(26)23-8-6-5-7-9-23)15-31(22,3)29(24)27(37)16-32(25,33)4/h14,17,23-25,27,29,37,39H,5-13,15-16,18H2,1-4H3/t24-,25-,27-,29+,31-,32-,33-/m0/s1
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| InChIKey |
XOVPRYUTQXRIKG-FVCHITHGSA-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