General Information of the Compound
| Compound ID |
CP0578960
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| Compound Name |
2-[(2Z)-2-[1-[1-ethyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-methoxyphenyl)-1,3-thiazole-5-carbonitrile
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| Formula |
C32H31F3N8OS2
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| Molecular Weight |
664.783
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| Canonical SMILES |
CCn1cc(\C(=N\Nc2nc(c(s2)C#N)-c2ccc(OC)cc2)C(F)(F)F)c2cc(ccc12)-c1nc(CN2CCN(C)CC2)cs1
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| InChI |
InChI=1S/C32H31F3N8OS2/c1-4-43-18-25(24-15-21(7-10-26(24)43)30-37-22(19-45-30)17-42-13-11-41(2)12-14-42)29(32(33,34)35)39-40-31-38-28(27(16-36)46-31)20-5-8-23(44-3)9-6-20/h5-10,15,18-19H,4,11-14,17H2,1-3H3,(H,38,40)/b39-29-
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| InChIKey |
OEPDQZBGNAXWJW-RGINJTCGSA-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 |
| 1 |
IC50 = 4930 nM
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LO
TS
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| CL000469 | NCI-H2228 | Homo sapiens (Human) | 1 |
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IC50 = 2600 nM
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TI
LI
LO
TS
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