General Information of the Compound
| Compound ID |
CP0465565
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| Compound Name |
5-cyclohexyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-3-yl)-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-1,3,4-benzotriazepin-2-one
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| Structure |
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| Formula |
C35H38N6O3
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| Molecular Weight |
590.728
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| Canonical SMILES |
Cc1ccc2c(c1)N(c1ccc(NCCc3ncc[nH]3)cc1)C(=O)N(N=C2C1CCCCC1)C1COc2ccccc2OC1
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| InChI |
InChI=1S/C35H38N6O3/c1-24-11-16-29-30(21-24)40(27-14-12-26(13-15-27)36-18-17-33-37-19-20-38-33)35(42)41(39-34(29)25-7-3-2-4-8-25)28-22-43-31-9-5-6-10-32(31)44-23-28/h5-6,9-16,19-21,25,28,36H,2-4,7-8,17-18,22-23H2,1H3,(H,37,38)
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| InChIKey |
BHYBGLFHEKORIF-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