General Information of the Compound
| Compound ID |
CP0053560
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| Compound Name |
(E)-N-(2-aminophenyl)-3-(3-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)quinazolin-6-yl)phenyl)acrylamide
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| Structure |
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| Formula |
C36H27ClFN5O2
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| Molecular Weight |
616.096
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| Canonical SMILES |
Nc1ccccc1NC(=O)\C=C\c1cccc(c1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
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| InChI |
InChI=1S/C36H27ClFN5O2/c37-30-20-28(13-15-34(30)45-21-24-6-4-8-27(38)18-24)42-36-29-19-26(12-14-32(29)40-22-41-36)25-7-3-5-23(17-25)11-16-35(44)43-33-10-2-1-9-31(33)39/h1-20,22H,21,39H2,(H,43,44)(H,40,41,42)/b16-11+
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| InChIKey |
OZWPBBYNOKRDFB-LFIBNONCSA-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: PT00991, Histone deacetylase 1
Protein ID: PT00995, Histone deacetylase 3
Protein ID: PT01213, Histone deacetylase 6
Protein ID: PT01499, Histone deacetylase 8
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000017 | HeLa | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 8400 nM
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TI
LI
LO
TS
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| CL000217 | CAL-27 | Homo sapiens (Human) | 1 |
| 1 |
IC50 > 16000 nM
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TI
LI
LO
TS
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