General Information of the Compound
| Compound ID |
CP0386631
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| Compound Name |
methyl 4-[5-[(2-nitrophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-2-yl]benzoate
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| Structure |
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| Formula |
C24H20N2O5S
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| Molecular Weight |
448.5
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| Canonical SMILES |
COC(=O)c1ccc(cc1)C1CC(=O)N(Cc2ccccc2[N+]([O-])=O)c2ccccc2S1
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| InChI |
InChI=1S/C24H20N2O5S/c1-31-24(28)17-12-10-16(11-13-17)22-14-23(27)25(20-8-4-5-9-21(20)32-22)15-18-6-2-3-7-19(18)26(29)30/h2-13,22H,14-15H2,1H3
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| InChIKey |
UBKMKNGBMOPGPU-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