General Information of the Compound
| Compound ID |
CP0317517
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| Compound Name |
2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
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| Formula |
C30H24F2N6O4S2
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| Molecular Weight |
634.69
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| Canonical SMILES |
Cn1cncc1C#Cc1cc(ccc1F)-c1nn(c(CC2CC2)c1Cc1ccc(c(F)c1)S(N)(=O)=O)-c1nc(cs1)C(O)=O
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| InChI |
InChI=1S/C30H24F2N6O4S2/c1-37-16-34-14-21(37)7-5-19-13-20(6-8-23(19)31)28-22(10-18-4-9-27(24(32)11-18)44(33,41)42)26(12-17-2-3-17)38(36-28)30-35-25(15-43-30)29(39)40/h4,6,8-9,11,13-17H,2-3,10,12H2,1H3,(H,39,40)(H2,33,41,42)
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| InChIKey |
TWMSOAIQBZVXGT-UHFFFAOYSA-N
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| 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
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Map of Molecular Bioactivity Related to the Compound
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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 |
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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 = 1387 nM
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TI
LI
LO
TS
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| CL000569 | A-673 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 1542 nM
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TI
LI
LO
TS
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