General Information of the Compound
| Compound ID |
CP0253019
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-[3-[3-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
Show/Hide
|
||||||||||||||||||
| Formula |
C32H30F2N4O5S2
|
||||||||||||||||||
| Molecular Weight |
652.745
|
||||||||||||||||||
| Canonical SMILES |
NS(=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2-c2ccc(F)c(c2)C#CC(O)C2CCCC2)-c2nc(cs2)C(O)=O)cc1F
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C32H30F2N4O5S2/c33-24-10-8-22(16-21(24)9-11-28(39)20-3-1-2-4-20)30-23(13-19-7-12-29(25(34)14-19)45(35,42)43)27(15-18-5-6-18)38(37-30)32-36-26(17-44-32)31(40)41/h7-8,10,12,14,16-18,20,28,39H,1-6,13,15H2,(H,40,41)(H2,35,42,43)
Show/Hide
|
||||||||||||||||||
| InChIKey |
PMOPSSPZFPUDCD-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 | |||||||||||||||||||
| 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 | |
| CL000569 | A-673 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 2187 nM
|
TI
LI
LO
TS
|
|
|---|---|---|---|