General Information of the Compound
| Compound ID |
CP0514745
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| Compound Name |
2-(5-(cyclopropylmethyl)-4-(3- fluoro-4-sulfamoylbenzyl)- 3-(3-((5-methylthiophen-3- yl)ethynyl)phenyl)-1H-pyrazol-1- yl)thiazole-4-carboxylic acid
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| Structure |
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| Formula |
C31H25FN4O4S3
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| Molecular Weight |
632.764
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| Canonical SMILES |
Cc1cc(cs1)C#Cc1cccc(c1)-c1nn(c(CC2CC2)c1Cc1ccc(c(F)c1)S(N)(=O)=O)-c1nc(cs1)C(O)=O
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| InChI |
InChI=1S/C31H25FN4O4S3/c1-18-11-22(16-41-18)8-7-19-3-2-4-23(12-19)29-24(13-21-9-10-28(25(32)14-21)43(33,39)40)27(15-20-5-6-20)36(35-29)31-34-26(17-42-31)30(37)38/h2-4,9-12,14,16-17,20H,5-6,13,15H2,1H3,(H,37,38)(H2,33,39,40)
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| InChIKey |
RCVIBVBUZPQZQQ-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 = 332 nM
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TI
LI
LO
TS
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