General Information of the Compound
| Compound ID |
CP0438890
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| Compound Name |
(E)-3-(4-oxo-7-(2-(thiazol-2-yl)ethynyl)-4,5-dihydro-3H-benzo[b][1,4]diazepin-2-yl)benzonitrile
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| Structure |
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| Formula |
C21H12N4OS
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| Molecular Weight |
368.421
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| Canonical SMILES |
O=C1CC(=Nc2ccc(cc2N1)C#Cc1nccs1)c1cccc(c1)C#N
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| InChI |
InChI=1S/C21H12N4OS/c22-13-15-2-1-3-16(10-15)18-12-20(26)25-19-11-14(4-6-17(19)24-18)5-7-21-23-8-9-27-21/h1-4,6,8-11H,12H2,(H,25,26)
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| InChIKey |
HAJUWJPQPMIYAX-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