General Information of the Compound
| Compound ID |
CP0434913
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| Compound Name |
1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethanone
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| Structure |
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| Formula |
C38H42N4O3S
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| Molecular Weight |
634.846
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| Canonical SMILES |
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=Cc5c(C[C@]34C)cnn5-c3ccccc3)[C@@H]1CC[C@]2(O)C(=O)CSc1nc2ccccc2n1CC=C
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| InChI |
InChI=1S/C38H42N4O3S/c1-4-18-41-30-13-9-8-12-29(30)40-35(41)46-23-33(44)38(45)17-16-28-27-15-14-25-19-31-24(22-39-42(31)26-10-6-5-7-11-26)20-36(25,2)34(27)32(43)21-37(28,38)3/h4-13,19,22,27-28,32,34,43,45H,1,14-18,20-21,23H2,2-3H3/t27-,28-,32-,34+,36-,37-,38-/m0/s1
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| InChIKey |
HFOSVWGMDAANMO-KTZZAVQOSA-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