General Information of the Compound
| Compound ID |
CP0452076
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| Compound Name |
[4-(5-bromo-1,3-thiazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexyl]methanone
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| Structure |
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| Formula |
C27H33BrN4O2S2
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| Molecular Weight |
589.625
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| Canonical SMILES |
COc1ccc(cc1)[C@@H](C)N[C@@H]1CC[C@@H]([C@H](C1)c1ccsc1)C(=O)N1CCN(CC1)c1ncc(Br)s1
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| InChI |
InChI=1S/C27H33BrN4O2S2/c1-18(19-3-6-22(34-2)7-4-19)30-21-5-8-23(24(15-21)20-9-14-35-17-20)26(33)31-10-12-32(13-11-31)27-29-16-25(28)36-27/h3-4,6-7,9,14,16-18,21,23-24,30H,5,8,10-13,15H2,1-2H3/t18-,21-,23+,24-/m1/s1
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| InChIKey |
YQLBBZGURBVWMP-OLOOCYQZSA-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