General Information of the Compound
| Compound ID |
CP0501785
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| Compound Name |
(E)-3-(8-methoxy-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 |
C25H17N3O2
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| Molecular Weight |
391.43
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| Canonical SMILES |
COc1cc2N=C(CC(=O)Nc2cc1C#Cc1ccccc1)c1cccc(c1)C#N
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| InChI |
InChI=1S/C25H17N3O2/c1-30-24-14-23-22(13-20(24)11-10-17-6-3-2-4-7-17)28-25(29)15-21(27-23)19-9-5-8-18(12-19)16-26/h2-9,12-14H,15H2,1H3,(H,28,29)
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| InChIKey |
ZVSMESDSZFNDMJ-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