General Information of the Compound
| Compound ID |
CP0221205
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| Compound Name |
4-(2-{(S)-2-[5-[2-(2-Aza-bicyclo[2.2.2]oct-2-yl)-1,1-dimethyl-2-oxo-ethyl]-2-(3,5-dimethyl-phenyl)-1H-indol-3-yl]-propylamino}-ethyl)-pyridine-2-carbonitrile
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| Structure |
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| Formula |
C38H45N5O
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| Molecular Weight |
587.812
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| Canonical SMILES |
C[C@H](CNCCc1ccnc(c1)C#N)c1c([nH]c2ccc(cc12)C(C)(C)C(=O)N1CC2CCC1CC2)-c1cc(C)cc(C)c1
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| InChI |
InChI=1S/C38H45N5O/c1-24-16-25(2)18-29(17-24)36-35(26(3)22-40-14-12-27-13-15-41-31(19-27)21-39)33-20-30(8-11-34(33)42-36)38(4,5)37(44)43-23-28-6-9-32(43)10-7-28/h8,11,13,15-20,26,28,32,40,42H,6-7,9-10,12,14,22-23H2,1-5H3/t26-,28?,32?/m1/s1
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| InChIKey |
WUHMQUJTRUENHR-IGBPDSSZSA-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