General Information of the Compound
| Compound ID |
CP0393324
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| Compound Name |
N-[(4-methylphenyl)methyl]-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 |
C31H27N3O4S
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| Molecular Weight |
537.641
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| Canonical SMILES |
Cc1ccc(CNC(=O)c2ccc(cc2)C2CC(=O)N(Cc3ccccc3[N+]([O-])=O)c3ccccc3S2)cc1
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| InChI |
InChI=1S/C31H27N3O4S/c1-21-10-12-22(13-11-21)19-32-31(36)24-16-14-23(15-17-24)29-18-30(35)33(27-8-4-5-9-28(27)39-29)20-25-6-2-3-7-26(25)34(37)38/h2-17,29H,18-20H2,1H3,(H,32,36)
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| InChIKey |
VHTHZQVHMJQSFE-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