General Information of the Compound
| Compound ID |
CP0461678
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| Compound Name |
[4-(3-chloropyridin-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 |
C29H35ClN4O2S
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| Molecular Weight |
539.145
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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)c1ncccc1Cl
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| InChI |
InChI=1S/C29H35ClN4O2S/c1-20(21-5-8-24(36-2)9-6-21)32-23-7-10-25(26(18-23)22-11-17-37-19-22)29(35)34-15-13-33(14-16-34)28-27(30)4-3-12-31-28/h3-6,8-9,11-12,17,19-20,23,25-26,32H,7,10,13-16,18H2,1-2H3/t20-,23-,25+,26-/m1/s1
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| InChIKey |
HMNNSMICNXFMLO-AAVWJAMMSA-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