General Information of the Compound
| Compound ID |
CP0059818
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| Compound Name |
(E)-N-(2-aminophenyl)-3-[1-[4-(3-ethynylanilino)quinazolin-6-yl]sulfonylpyrrol-3-yl]prop-2-enamide
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| Structure |
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| Formula |
C29H22N6O3S
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| Molecular Weight |
534.601
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| Canonical SMILES |
Nc1ccccc1NC(=O)\C=C\c1ccn(c1)S(=O)(=O)c1ccc2ncnc(Nc3cccc(c3)C#C)c2c1
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| InChI |
InChI=1S/C29H22N6O3S/c1-2-20-6-5-7-22(16-20)33-29-24-17-23(11-12-26(24)31-19-32-29)39(37,38)35-15-14-21(18-35)10-13-28(36)34-27-9-4-3-8-25(27)30/h1,3-19H,30H2,(H,34,36)(H,31,32,33)/b13-10+
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| InChIKey |
UGEGMLHKJYPRKJ-JLHYYAGUSA-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 = 3450 nM
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TI
LI
LO
TS
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