General Information of the Compound
| Compound ID |
CP0403368
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| Compound Name |
1-benzyl-3-[4-(3-bromoanilino)quinazolin-6-yl]thiourea
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| Structure |
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| Formula |
C22H18BrN5S
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| Molecular Weight |
464.392
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| Canonical SMILES |
Brc1cccc(Nc2ncnc3ccc(NC(=S)NCc4ccccc4)cc23)c1
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| InChI |
InChI=1S/C22H18BrN5S/c23-16-7-4-8-17(11-16)27-21-19-12-18(9-10-20(19)25-14-26-21)28-22(29)24-13-15-5-2-1-3-6-15/h1-12,14H,13H2,(H2,24,28,29)(H,25,26,27)
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| InChIKey |
YVUKGISJTJAKGC-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: PT00922, Epidermal growth factor receptor
Protein ID: PT01405, Receptor-interacting serine/threonine-protein kinase 2
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000111 | MDA-MB-231 | Homo sapiens (Human) | 1 |
| 1 |
GI50 = 9500 nM
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TI
LI
LO
TS
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