General Information of the Compound
| Compound ID |
CP0166971
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| Compound Name |
(E)-N-(2-aminophenyl)-3-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]prop-2-enamide
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| Structure |
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| Formula |
C34H25ClFN5O3
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| Molecular Weight |
606.057
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| Canonical SMILES |
Nc1ccccc1NC(=O)\C=C\c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
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| InChI |
InChI=1S/C34H25ClFN5O3/c35-27-18-24(9-13-32(27)43-19-21-4-3-5-23(36)16-21)40-34-26-17-22(8-12-29(26)38-20-39-34)31-14-10-25(44-31)11-15-33(42)41-30-7-2-1-6-28(30)37/h1-18,20H,19,37H2,(H,41,42)(H,38,39,40)/b15-11+
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| InChIKey |
IBUAKKIEDFKTKJ-RVDMUPIBSA-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 = 6500 nM
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