General Information of the Compound
| Compound ID |
CP0158116
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| Compound Name |
4-({3-Chloro-4-[(1-methyl-1H-imidazol-2-yl)thio]phenyl}-amino)-7-[(1E)-4-(4-ethylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile
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| Structure |
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| Formula |
C30H32ClN7S
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| Molecular Weight |
558.155
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| Canonical SMILES |
CCN1CCN(CC\C=C\c2ccc3c(Nc4ccc(Sc5nccn5C)c(Cl)c4)c(cnc3c2)C#N)CC1
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| InChI |
InChI=1S/C30H32ClN7S/c1-3-37-14-16-38(17-15-37)12-5-4-6-22-7-9-25-27(18-22)34-21-23(20-32)29(25)35-24-8-10-28(26(31)19-24)39-30-33-11-13-36(30)2/h4,6-11,13,18-19,21H,3,5,12,14-17H2,1-2H3,(H,34,35)/b6-4+
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| InChIKey |
OYAMULIHRWEUAR-GQCTYLIASA-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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Table of Molecular Bioactivities Related to the Compound
Cell Viability or Cytotoxicity Assay