General Information of the Compound
| Compound ID |
CP0428505
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| Compound Name |
[(1S,2S,4R)-4-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-thiophen-3-ylcyclohexyl]-[4-(5-chloropyridin-2-yl)piperazin-1-yl]methanone
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| Structure |
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| Formula |
C28H32BrClN4OS
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| Molecular Weight |
588.015
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| Canonical SMILES |
C[C@@H](N[C@@H]1CC[C@@H]([C@H](C1)c1ccsc1)C(=O)N1CCN(CC1)c1ccc(Cl)cn1)c1ccc(Br)cc1
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| InChI |
InChI=1S/C28H32BrClN4OS/c1-19(20-2-4-22(29)5-3-20)32-24-7-8-25(26(16-24)21-10-15-36-18-21)28(35)34-13-11-33(12-14-34)27-9-6-23(30)17-31-27/h2-6,9-10,15,17-19,24-26,32H,7-8,11-14,16H2,1H3/t19-,24-,25+,26-/m1/s1
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| InChIKey |
SCXRDQGWPLPUEE-NEBIIKFJSA-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