General Information of the Compound
| Compound ID |
CP0850025
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| Compound Name |
N2-(2-aminophenyl)-N5-[4-(3-ethynylphenylamino)quinazolin-7-yl]thiophene-2,5-dicarboxamide
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| Structure |
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| Formula |
C28H20N6O2S
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| Molecular Weight |
504.575
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| Canonical SMILES |
C#Cc1cccc(Nc2ncnc3cc(NC(=O)c4ccc(C(=O)Nc5ccccc5N)s4)ccc23)c1
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| InChI |
InChI=1S/C28H20N6O2S/c1-2-17-6-5-7-18(14-17)32-26-20-11-10-19(15-23(20)30-16-31-26)33-27(35)24-12-13-25(37-24)28(36)34-22-9-4-3-8-21(22)29/h1,3-16H,29H2,(H,33,35)(H,34,36)(H,30,31,32)
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| InChIKey |
ZOSHHOIGUVHIJR-UHFFFAOYSA-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 | |
| CL000052 | A-431 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 960 nM
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TI
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LO
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