General Information of the Compound
| Compound ID |
CP0404495
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2R,3S)-3-(2-chloro-3-fluoro-4-methoxyphenyl)-2-(ethylsulfanylmethyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]propan-2-ol
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C23H23ClF4N2O2S
|
||||||||||||||||||
| Molecular Weight |
502.961
|
||||||||||||||||||
| Canonical SMILES |
CCSC[C@@](O)([C@@H](Nc1cccc2nc(C)ccc12)c1ccc(OC)c(F)c1Cl)C(F)(F)F
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C23H23ClF4N2O2S/c1-4-33-12-22(31,23(26,27)28)21(15-10-11-18(32-3)20(25)19(15)24)30-17-7-5-6-16-14(17)9-8-13(2)29-16/h5-11,21,30-31H,4,12H2,1-3H3/t21-,22+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
NVBRVAKHESDYFE-FCHUYYIVSA-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: PT00894, Androgen receptor
Protein ID: PT00967, Glucocorticoid receptor
Cell-based Assay
Protein ID: PT01154, Mineralocorticoid receptor
Protein ID: PT01172, Progesterone receptor