General Information of the Compound
| Compound ID |
CP0012787
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| Compound Name |
7-bromo-10-methyl-5-[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]-1H-benzo[i][1,5]benzodiazepine-2,4-dione;N,N-diethylethanamine
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| Structure |
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| Formula |
C28H30BrN5O3S
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| Molecular Weight |
596.551
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| Canonical SMILES |
CCN(CC)CC.Cc1ccc2c(Br)cc3N(c4cccc(c4)-c4noc(=S)[nH]4)C(=O)CC(=O)Nc3c2c1
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| InChI |
InChI=1S/C22H15BrN4O3S.C6H15N/c1-11-5-6-14-15(7-11)20-17(9-16(14)23)27(19(29)10-18(28)24-20)13-4-2-3-12(8-13)21-25-22(31)30-26-21;1-4-7(5-2)6-3/h2-9H,10H2,1H3,(H,24,28)(H,25,26,31);4-6H2,1-3H3
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| InChIKey |
MJRYRNMKBKIBRI-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