General Information of the Compound
| Compound ID |
CP0389988
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| Compound Name |
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[[4-(trifluoromethyl)phenyl]methyl]-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
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| Structure |
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| Formula |
C31H34F5NO4
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| Molecular Weight |
579.606
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| Canonical SMILES |
C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@]34C)[C@@H]1C[C@H]1CN(Cc3ccc(cc3)C(F)(F)F)C[C@@]21C(=O)CO
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| InChI |
InChI=1S/C31H34F5NO4/c1-27-8-7-20(39)10-23(27)24(32)11-22-21-9-19-14-37(13-17-3-5-18(6-4-17)31(34,35)36)16-29(19,26(41)15-38)28(21,2)12-25(40)30(22,27)33/h3-8,10,19,21-22,24-25,38,40H,9,11-16H2,1-2H3/t19-,21-,22-,24-,25-,27-,28-,29+,30-/m0/s1
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| InChIKey |
CBWZKVLJHYHQTQ-FCQBLWMMSA-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: PT01154, Mineralocorticoid receptor