General Information of the Compound
| Compound ID |
CP0505627
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| Compound Name |
4-(2-Methoxy-phenyl)-piperazine-1-carboxylic acid [(S)-1-[(R)-5-amino-1-(4-pyridin-4-yl-piperazine-1-carbonyl)-pentylcarbamoyl]-2-(3,5-dibromo-4-hydroxy-phenyl)-ethyl]-amide
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| Structure |
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| Formula |
C36H46Br2N8O5
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| Molecular Weight |
830.623
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| Canonical SMILES |
COc1ccccc1N1CCN(CC1)C(=O)N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N[C@H](CCCCN)C(=O)N1CCN(CC1)c1ccncc1
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| InChI |
InChI=1S/C36H46Br2N8O5/c1-51-32-8-3-2-7-31(32)44-16-20-46(21-17-44)36(50)42-30(24-25-22-27(37)33(47)28(38)23-25)34(48)41-29(6-4-5-11-39)35(49)45-18-14-43(15-19-45)26-9-12-40-13-10-26/h2-3,7-10,12-13,22-23,29-30,47H,4-6,11,14-21,24,39H2,1H3,(H,41,48)(H,42,50)/t29-,30+/m1/s1
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| InChIKey |
QNCVCYMTQQDFHE-IHLOFXLRSA-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