General Information of the Compound
| Compound ID |
CP0440774
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| Compound Name |
1-{4-[1-[1-(2-aminoethylcarbamoyl)-(1R)-ethylcarbamoyl]-(1R)-ethylcarbamoyl]phenylsulfonyloxy}-4-[2-nitro-(E)-1-ethenyl]benzene(HCl)
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| Structure |
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| Formula |
C23H27N5O8S
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| Molecular Weight |
533.563
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| Canonical SMILES |
C[C@@H](NC(=O)[C@@H](C)NC(=O)c1ccc(cc1)S(=O)(=O)Oc1ccc(\C=C\[N+]([O-])=O)cc1)C(=O)NCCN
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| InChI |
InChI=1S/C23H27N5O8S/c1-15(21(29)25-13-12-24)26-22(30)16(2)27-23(31)18-5-9-20(10-6-18)37(34,35)36-19-7-3-17(4-8-19)11-14-28(32)33/h3-11,14-16H,12-13,24H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)/b14-11+/t15-,16-/m1/s1
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| InChIKey |
XPOCPCVTPJLIHS-GSEJNISDSA-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