General Information of the Compound
| Compound ID |
CP0395772
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| Compound Name |
[4-(5-chloropyridin-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[(4-methoxyphenyl)methylamino]-2-thiophen-3-ylcyclohexyl]methanone
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| Structure |
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| Formula |
C28H33ClN4O2S
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| Molecular Weight |
525.118
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| Canonical SMILES |
COc1ccc(CN[C@@H]2CC[C@@H]([C@H](C2)c2ccsc2)C(=O)N2CCN(CC2)c2ccc(Cl)cn2)cc1
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| InChI |
InChI=1S/C28H33ClN4O2S/c1-35-24-6-2-20(3-7-24)17-30-23-5-8-25(26(16-23)21-10-15-36-19-21)28(34)33-13-11-32(12-14-33)27-9-4-22(29)18-31-27/h2-4,6-7,9-10,15,18-19,23,25-26,30H,5,8,11-14,16-17H2,1H3/t23-,25+,26-/m1/s1
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| InChIKey |
DTGHHSLSYKIYHB-DMTNHVFBSA-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