General Information of the Compound
| Compound ID |
CP0059531
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| Compound Name |
(E)-3-[1-[4-(3-ethynylanilino)quinazolin-6-yl]sulfonylpyrrol-3-yl]-N-hydroxyprop-2-enamide
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| Structure |
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| Formula |
C23H17N5O4S
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| Molecular Weight |
459.487
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| Canonical SMILES |
ONC(=O)\C=C\c1ccn(c1)S(=O)(=O)c1ccc2ncnc(Nc3cccc(c3)C#C)c2c1
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| InChI |
InChI=1S/C23H17N5O4S/c1-2-16-4-3-5-18(12-16)26-23-20-13-19(7-8-21(20)24-15-25-23)33(31,32)28-11-10-17(14-28)6-9-22(29)27-30/h1,3-15,30H,(H,27,29)(H,24,25,26)/b9-6+
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| InChIKey |
XGSCWZVQRNHENL-RMKNXTFCSA-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 | |
| CL000068 | A-549 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 240 nM
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TI
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LO
TS
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