General Information of the Compound
| Compound ID |
CP0571846
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| Compound Name |
1-[[2-[3-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(trifluoromethyl)carbonimidoyl]-1-ethylindol-5-yl]-1,3-thiazol-4-yl]methyl]piperidin-4-ol
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| Formula |
C28H27F3N6OS2
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| Molecular Weight |
584.693
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| Canonical SMILES |
CCn1cc(\C(=N\Nc2nc3ccccc3s2)C(F)(F)F)c2cc(ccc12)-c1nc(CN2CCC(O)CC2)cs1
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| InChI |
InChI=1S/C28H27F3N6OS2/c1-2-37-15-21(25(28(29,30)31)34-35-27-33-22-5-3-4-6-24(22)40-27)20-13-17(7-8-23(20)37)26-32-18(16-39-26)14-36-11-9-19(38)10-12-36/h3-8,13,15-16,19,38H,2,9-12,14H2,1H3,(H,33,35)/b34-25-
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| InChIKey |
HEUKTBHROASCCI-NQUVTRGKSA-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: PT01786, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000068 | A-549 | Homo sapiens (Human) | 1 |
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IC50 = 10980 nM
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LO
TS
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| CL000111 | MDA-MB-231 | Homo sapiens (Human) | 1 |
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IC50 = 310 nM
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TI
LI
LO
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