General Information of the Compound
| Compound ID |
CP0463168
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| Compound Name |
(18Z)-12-methoxy-3,5,5-trimethyl-18-{[3-(piperidin-1-ylcarbonyl)thiophen-2-yl]methylidene}-17-oxa-6-azatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadeca-1(10),2(7),3,8,11,13,15-heptaen-13-ol
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| Structure |
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| Formula |
C31H32N2O4S
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| Molecular Weight |
528.674
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| Canonical SMILES |
COc1c(O)ccc2O\C(=C/c3sccc3C(=O)N3CCCCC3)c3c(ccc4NC(C)(C)C=C(C)c34)-c12
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| InChI |
InChI=1S/C31H32N2O4S/c1-18-17-31(2,3)32-21-9-8-20-27(26(18)21)24(37-23-11-10-22(34)29(36-4)28(20)23)16-25-19(12-15-38-25)30(35)33-13-6-5-7-14-33/h8-12,15-17,32,34H,5-7,13-14H2,1-4H3/b24-16-
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| InChIKey |
PLVITMXWYNPPHG-JLPGSUDCSA-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
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000186 | RPMI-8226 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 16 nM
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