General Information of the Compound
| Compound ID |
CP0548148
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
N-butyl-N-[5-[3-(hydroxymethyl)phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C21H20F3N3O2S
|
||||||||||||||||||
| Molecular Weight |
435.471
|
||||||||||||||||||
| Canonical SMILES |
CCCCN(C(=O)c1ccc(cc1)C(F)(F)F)c1nnc(s1)-c1cccc(CO)c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C21H20F3N3O2S/c1-2-3-11-27(19(29)15-7-9-17(10-8-15)21(22,23)24)20-26-25-18(30-20)16-6-4-5-14(12-16)13-28/h4-10,12,28H,2-3,11,13H2,1H3
Show/Hide
|
||||||||||||||||||
| InChIKey |
UXRWZDWRZKYLSH-UHFFFAOYSA-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: PT01688, Sphingosine 1-phosphate receptor 1
Protein ID: PT01838, Sphingosine 1-phosphate receptor 3