General Information of the Compound
| Compound ID |
CP0451169
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| Compound Name |
5-[[(1S,2R)-1-(5-bromo-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pent-4-enyl]amino]-2H-isoquinolin-1-one
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| Structure |
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| Formula |
C22H20BrF3N2O3
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| Molecular Weight |
497.311
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| Canonical SMILES |
CC(=C)C[C@@](O)([C@@H](Nc1cccc2c1cc[nH]c2=O)c1cc(Br)ccc1O)C(F)(F)F
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| InChI |
InChI=1S/C22H20BrF3N2O3/c1-12(2)11-21(31,22(24,25)26)19(16-10-13(23)6-7-18(16)29)28-17-5-3-4-15-14(17)8-9-27-20(15)30/h3-10,19,28-29,31H,1,11H2,2H3,(H,27,30)/t19-,21+/m0/s1
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| InChIKey |
MWATWPNPJNMBOV-PZJWPPBQSA-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: PT00894, Androgen receptor
Protein ID: PT00967, Glucocorticoid receptor
Cell-based Assay
Protein ID: PT01154, Mineralocorticoid receptor
Protein ID: PT01172, Progesterone receptor