General Information of the Compound
| Compound ID |
CP0012894
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| Compound Name |
9-(azidomethyl)-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 |
C28H30N8O3S
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| Molecular Weight |
558.668
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| Canonical SMILES |
CCN(CC)CC.[N-]=[N+]=NCc1ccc2c3NC(=O)CC(=O)N(c4cccc(c4)-c4noc(=S)[nH]4)c3ccc2c1
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| InChI |
InChI=1S/C22H15N7O3S.C6H15N/c23-28-24-11-12-4-6-16-13(8-12)5-7-17-20(16)25-18(30)10-19(31)29(17)15-3-1-2-14(9-15)21-26-22(33)32-27-21;1-4-7(5-2)6-3/h1-9H,10-11H2,(H,25,30)(H,26,27,33);4-6H2,1-3H3
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| InChIKey |
QYSWUMFHCNRCJQ-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