General Information of the Compound
| Compound ID |
CP0354428
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[3-[(E)-2-(5-methylthiophen-2-yl)ethenyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C31H27FN4O4S3
|
||||||||||||||||||
| Molecular Weight |
634.78
|
||||||||||||||||||
| Canonical SMILES |
Cc1ccc(\C=C\c2cccc(c2)-c2nn(c(CC3CC3)c2Cc2ccc(c(F)c2)S(N)(=O)=O)-c2nc(cs2)C(O)=O)s1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C31H27FN4O4S3/c1-18-5-10-23(42-18)11-8-19-3-2-4-22(13-19)29-24(14-21-9-12-28(25(32)15-21)43(33,39)40)27(16-20-6-7-20)36(35-29)31-34-26(17-41-31)30(37)38/h2-5,8-13,15,17,20H,6-7,14,16H2,1H3,(H,37,38)(H2,33,39,40)/b11-8+
Show/Hide
|
||||||||||||||||||
| InChIKey |
FBYATYKNYYAWRX-DHZHZOJOSA-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 = 471 nM
|
TI
LI
LO
TS
|
|
|---|---|---|---|