General Information of the Compound
| Compound ID |
CP0501787
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| Compound Name |
3-[8-(1,1-dioxo-1lambda6-thiomorpholin-4-yl)-4-oxo-7-phenylethynyl-4,5-dihydro-3H-benzo[b][1,4]diazepin-2-yl]-benzonitrile
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| Structure |
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| Formula |
C28H22N4O3S
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| Molecular Weight |
494.576
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| Canonical SMILES |
O=C1CC(=Nc2cc(N3CCS(=O)(=O)CC3)c(cc2N1)C#Cc1ccccc1)c1cccc(c1)C#N
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| InChI |
InChI=1S/C28H22N4O3S/c29-19-21-7-4-8-22(15-21)24-18-28(33)31-25-16-23(10-9-20-5-2-1-3-6-20)27(17-26(25)30-24)32-11-13-36(34,35)14-12-32/h1-8,15-17H,11-14,18H2,(H,31,33)
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| InChIKey |
FTWHMDBXCRYRPI-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