General Information of the Compound
| Compound ID |
CP0253022
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C31H24F2N4O4S3
|
||||||||||||||||||
| Molecular Weight |
650.754
|
||||||||||||||||||
| Canonical SMILES |
Cc1ccc(s1)C#Cc1cc(ccc1F)-c1nn(c(CC2CC2)c1Cc1ccc(c(F)c1)S(N)(=O)=O)-c1nc(cs1)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C31H24F2N4O4S3/c1-17-2-8-22(43-17)9-6-20-15-21(7-10-24(20)32)29-23(12-19-5-11-28(25(33)13-19)44(34,40)41)27(14-18-3-4-18)37(36-29)31-35-26(16-42-31)30(38)39/h2,5,7-8,10-11,13,15-16,18H,3-4,12,14H2,1H3,(H,38,39)(H2,34,40,41)
Show/Hide
|
||||||||||||||||||
| InChIKey |
ADUJCIPBWYSFQX-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 = 257 nM
|
TI
LI
LO
TS
|
|
|---|---|---|---|