General Information of the Compound
| Compound ID |
CP0536492
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| Compound Name |
N-tert-butyl-4-[5-[(2-nitrophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-2-yl]benzamide
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| Structure |
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| Formula |
C27H27N3O4S
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| Molecular Weight |
489.597
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| Canonical SMILES |
CC(C)(C)NC(=O)c1ccc(cc1)C1CC(=O)N(Cc2ccccc2[N+]([O-])=O)c2ccccc2S1
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| InChI |
InChI=1S/C27H27N3O4S/c1-27(2,3)28-26(32)19-14-12-18(13-15-19)24-16-25(31)29(22-10-6-7-11-23(22)35-24)17-20-8-4-5-9-21(20)30(33)34/h4-15,24H,16-17H2,1-3H3,(H,28,32)
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| InChIKey |
MRELJOQFIQNSHE-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