General Information of the Compound
| Compound ID |
CP0434328
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| Compound Name |
(2S)-2-(1-{3,5-dibromo-4-[3-fluoro-4-hydroxy-5-(propan-2-yl)phenoxy]phenyl}acetamido)-3-methylbutanoic acid
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| Structure |
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| Formula |
C22H24Br2FNO5
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| Molecular Weight |
561.242
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| Canonical SMILES |
CC(C)[C@H](NC(=O)Cc1cc(Br)c(Oc2cc(F)c(O)c(c2)C(C)C)c(Br)c1)C(O)=O
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| InChI |
InChI=1S/C22H24Br2FNO5/c1-10(2)14-8-13(9-17(25)20(14)28)31-21-15(23)5-12(6-16(21)24)7-18(27)26-19(11(3)4)22(29)30/h5-6,8-11,19,28H,7H2,1-4H3,(H,26,27)(H,29,30)/t19-/m0/s1
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| InChIKey |
MBDWXBYHNXYRAW-IBGZPJMESA-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: PT01591, Thyroid hormone receptor alpha
Protein ID: PT01018, Thyroid hormone receptor beta