General Information of the Compound
| Compound ID |
CP0510825
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| Compound Name |
(E)-3-(8-(2-methoxyethoxy)-4-oxo-7-(2-phenylethynyl)-4,5-dihydro-3H-benzo[b][1,4]diazepin-2-yl)benzonitrile
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| Structure |
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| Formula |
C27H21N3O3
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| Molecular Weight |
435.483
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| Canonical SMILES |
COCCOc1cc2N=C(CC(=O)Nc2cc1C#Cc1ccccc1)c1cccc(c1)C#N
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| InChI |
InChI=1S/C27H21N3O3/c1-32-12-13-33-26-16-25-24(15-22(26)11-10-19-6-3-2-4-7-19)30-27(31)17-23(29-25)21-9-5-8-20(14-21)18-28/h2-9,14-16H,12-13,17H2,1H3,(H,30,31)
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| InChIKey |
XOMMFNLLVVFUCJ-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