General Information of the Compound
| Compound ID |
CP0400171
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| Compound Name |
2-(1,3-benzothiazol-2-ylsulfanyl)-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]ethanone
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| Structure |
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| Formula |
C35H43N3O3S2
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| Molecular Weight |
617.881
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| Canonical SMILES |
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=Cc5c(C[C@]34C)cnn5C3CCCCC3)[C@@H]1CC[C@]2(O)C(=O)CSc1nc2ccccc2s1
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| InChI |
InChI=1S/C35H43N3O3S2/c1-33-17-21-19-36-38(23-8-4-3-5-9-23)27(21)16-22(33)12-13-24-25-14-15-35(41,34(25,2)18-28(39)31(24)33)30(40)20-42-32-37-26-10-6-7-11-29(26)43-32/h6-7,10-11,16,19,23-25,28,31,39,41H,3-5,8-9,12-15,17-18,20H2,1-2H3/t24-,25-,28-,31+,33-,34-,35-/m0/s1
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| InChIKey |
KUMGTBGROMVGKD-NRXNADSASA-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