General Information of the Compound
| Compound ID |
CP0505564
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-(1-{3,5-dibromo-4-[4-hydroxy-3-(propan-2-yl)phenoxy]phenyl}acetamido)butanedioic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C21H21Br2NO7
|
||||||||||||||||||
| Molecular Weight |
559.207
|
||||||||||||||||||
| Canonical SMILES |
CC(C)c1cc(Oc2c(Br)cc(CC(=O)N[C@@H](CC(O)=O)C(O)=O)cc2Br)ccc1O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C21H21Br2NO7/c1-10(2)13-8-12(3-4-17(13)25)31-20-14(22)5-11(6-15(20)23)7-18(26)24-16(21(29)30)9-19(27)28/h3-6,8,10,16,25H,7,9H2,1-2H3,(H,24,26)(H,27,28)(H,29,30)/t16-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
PVUIJHOHMVLYQT-INIZCTEOSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01591, Thyroid hormone receptor alpha
Protein ID: PT01018, Thyroid hormone receptor beta