General Information of the Compound
| Compound ID |
CP0400172
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| Compound Name |
2-(1,3-benzothiazol-2-ylsulfanyl)-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]ethanone
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| Structure |
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| Formula |
C35H36FN3O3S2
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| Molecular Weight |
629.823
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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)CSc1nc2ccccc2s1
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| InChI |
InChI=1S/C35H36FN3O3S2/c1-33-16-20-18-37-39(23-10-8-22(36)9-11-23)27(20)15-21(33)7-12-24-25-13-14-35(42,34(25,2)17-28(40)31(24)33)30(41)19-43-32-38-26-5-3-4-6-29(26)44-32/h3-6,8-11,15,18,24-25,28,31,40,42H,7,12-14,16-17,19H2,1-2H3/t24-,25-,28-,31+,33-,34-,35-/m0/s1
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| InChIKey |
YSTDEJVKXSCNLA-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