General Information of the Compound
| Compound ID |
CP0514956
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-[3-(3-but-1-ynyl-4-fluorophenyl)-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C28H24F2N4O4S2
|
||||||||||||||||||
| Molecular Weight |
582.654
|
||||||||||||||||||
| Canonical SMILES |
CCC#Cc1cc(ccc1F)-c1nn(c(CC2CC2)c1Cc1ccc(c(F)c1)S(N)(=O)=O)-c1nc(cs1)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C28H24F2N4O4S2/c1-2-3-4-18-14-19(8-9-21(18)29)26-20(11-17-7-10-25(22(30)12-17)40(31,37)38)24(13-16-5-6-16)34(33-26)28-32-23(15-39-28)27(35)36/h7-10,12,14-16H,2,5-6,11,13H2,1H3,(H,35,36)(H2,31,37,38)
Show/Hide
|
||||||||||||||||||
| InChIKey |
AEYQFZKMMAJQAZ-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: PT02629, L-lactate dehydrogenase A chain
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000207 | MIA PaCa-2 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 662 nM
|
TI
LI
LO
TS
|
|
|---|---|---|---|