General Information of the Compound
| Compound ID |
CP0386268
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S)-3-[4-[[3-[[2-methoxyethyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C28H31NO4S
|
||||||||||||||||||
| Molecular Weight |
477.626
|
||||||||||||||||||
| Canonical SMILES |
COCCN(Cc1ccsc1)Cc1cccc(COc2ccc(cc2)[C@H](CC(O)=O)C#CC)c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C28H31NO4S/c1-3-5-26(17-28(30)31)25-8-10-27(11-9-25)33-20-23-7-4-6-22(16-23)18-29(13-14-32-2)19-24-12-15-34-21-24/h4,6-12,15-16,21,26H,13-14,17-20H2,1-2H3,(H,30,31)/t26-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
HWZRFZIYXXSOKM-SANMLTNESA-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