General Information of the Compound
| Compound ID |
CP0443440
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| Compound Name |
(E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
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| Structure |
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| Formula |
C27H20ClN3O2
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| Molecular Weight |
453.929
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| Canonical SMILES |
CC\C(=C(\c1ccc(\C=C\C(O)=O)cc1)c1ccc2[nH]ncc2c1)c1ccc(cc1Cl)C#N
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| InChI |
InChI=1S/C27H20ClN3O2/c1-2-22(23-10-5-18(15-29)13-24(23)28)27(20-9-11-25-21(14-20)16-30-31-25)19-7-3-17(4-8-19)6-12-26(32)33/h3-14,16H,2H2,1H3,(H,30,31)(H,32,33)/b12-6+,27-22+
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| InChIKey |
VEOABZQSUJRZEG-KDPSZLDMSA-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