General Information of the Compound
| Compound ID |
CP0536490
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| Compound Name |
N-cyclohexyl-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 |
C29H29N3O4S
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| Molecular Weight |
515.635
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| Canonical SMILES |
[O-][N+](=O)c1ccccc1CN1c2ccccc2SC(CC1=O)c1ccc(cc1)C(=O)NC1CCCCC1
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| InChI |
InChI=1S/C29H29N3O4S/c33-28-18-27(20-14-16-21(17-15-20)29(34)30-23-9-2-1-3-10-23)37-26-13-7-6-12-25(26)31(28)19-22-8-4-5-11-24(22)32(35)36/h4-8,11-17,23,27H,1-3,9-10,18-19H2,(H,30,34)
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| InChIKey |
ZSSIXTOXCOIKPI-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