General Information of the Compound
| Compound ID |
CP0390839
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| Compound Name |
(E)-3-(3,4-dimethoxyphenyl)-1-[3-[[2-(3,4-dimethoxyphenyl)quinazolin-4-yl]amino]phenyl]prop-2-en-1-one
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| Structure |
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| Formula |
C33H29N3O5
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| Molecular Weight |
547.611
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| Canonical SMILES |
COc1ccc(\C=C\C(=O)c2cccc(Nc3nc(nc4ccccc34)-c3ccc(OC)c(OC)c3)c2)cc1OC
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| InChI |
InChI=1S/C33H29N3O5/c1-38-28-16-13-21(18-30(28)40-3)12-15-27(37)22-8-7-9-24(19-22)34-33-25-10-5-6-11-26(25)35-32(36-33)23-14-17-29(39-2)31(20-23)41-4/h5-20H,1-4H3,(H,34,35,36)/b15-12+
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| InChIKey |
WMVUETDQMUIBJX-NTCAYCPXSA-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: PT01546, ATP-dependent translocase ABCB1
Protein ID: PT02718, Broad substrate specificity ATP-binding cassette transporter ABCG2
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000036 | MDCK-II | Canis lupus familiaris (Dog) | 1 |
| 1 |
GI50 = 12600 nM
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| CL000072 | A2780 | Homo sapiens (Human) | 1 |
| 1 |
GI50 = 1980 nM
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