General Information of the Compound
| Compound ID |
CP0422287
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| Compound Name |
N-[(Z)-[1-[1-ethyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]amino]-1,3-benzothiazol-2-amine
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| Formula |
C28H28F3N7S2
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| Molecular Weight |
583.709
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| Canonical SMILES |
CCn1cc(\C(=N\Nc2nc3ccccc3s2)C(F)(F)F)c2cc(ccc12)-c1nc(CN2CCN(C)CC2)cs1
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| InChI |
InChI=1S/C28H28F3N7S2/c1-3-38-16-21(25(28(29,30)31)34-35-27-33-22-6-4-5-7-24(22)40-27)20-14-18(8-9-23(20)38)26-32-19(17-39-26)15-37-12-10-36(2)11-13-37/h4-9,14,16-17H,3,10-13,15H2,1-2H3,(H,33,35)/b34-25-
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| InChIKey |
UAAPJSFTTVMIRN-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 = 7430 nM
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LO
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| CL000111 | MDA-MB-231 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 1450 nM
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TI
LI
LO
TS
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