General Information of the Compound
| Compound ID |
CP0172193
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| Compound Name |
1-(2-Aza-bicyclo[2.2.2]oct-2-yl)-2-(2-(3,5-dimethyl-phenyl)-3-{(S)-1-methyl-2-[2-(3-methyl-pyridin-4-yl)-ethylamino]-ethyl}-1H-indol-5-yl)-2-methyl-propan-1-one
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| Structure |
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| Formula |
C38H48N4O
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| Molecular Weight |
576.829
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| Canonical SMILES |
C[C@H](CNCCc1ccncc1C)c1c([nH]c2ccc(cc12)C(C)(C)C(=O)N1CC2CCC1CC2)-c1cc(C)cc(C)c1
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| InChI |
InChI=1S/C38H48N4O/c1-24-17-25(2)19-30(18-24)36-35(27(4)22-40-16-14-29-13-15-39-21-26(29)3)33-20-31(9-12-34(33)41-36)38(5,6)37(43)42-23-28-7-10-32(42)11-8-28/h9,12-13,15,17-21,27-28,32,40-41H,7-8,10-11,14,16,22-23H2,1-6H3/t27-,28?,32?/m1/s1
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| InChIKey |
YEPFSMKOUMZYJN-NGFHQYDQSA-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