General Information of the Compound
| Compound ID |
CP0422907
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| Compound Name |
4-(4-chlorophenyl)-2-[(2Z)-2-[1-[1-ethyl-5-[4-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-1,3-thiazole-5-carbonitrile
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| Formula |
C32H30ClF3N8S2
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| Molecular Weight |
683.229
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| Canonical SMILES |
CCN1CCN(Cc2csc(n2)-c2ccc3n(CC)cc(\C(=N\Nc4nc(c(s4)C#N)-c4ccc(Cl)cc4)C(F)(F)F)c3c2)CC1
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| InChI |
InChI=1S/C32H30ClF3N8S2/c1-3-42-11-13-43(14-12-42)17-23-19-45-30(38-23)21-7-10-26-24(15-21)25(18-44(26)4-2)29(32(34,35)36)40-41-31-39-28(27(16-37)46-31)20-5-8-22(33)9-6-20/h5-10,15,18-19H,3-4,11-14,17H2,1-2H3,(H,39,41)/b40-29-
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| InChIKey |
LYMROKFAVYVBCB-MIDJFWNWSA-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 = 13800 nM
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LO
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| CL000111 | MDA-MB-231 | Homo sapiens (Human) | 1 |
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IC50 = 3210 nM
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TI
LI
LO
TS
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