General Information of the Compound
| Compound ID |
CP0135587
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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-pyridin-3-yl-ethylamino)-ethyl]-1H-indol-5-yl}-2-methyl-propan-1-one
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| Structure |
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| Formula |
C37H46N4O
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| Molecular Weight |
562.802
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| Canonical SMILES |
C[C@H](CNCCc1cccnc1)c1c([nH]c2ccc(cc12)C(C)(C)C(=O)N1CC2CCC1CC2)-c1cc(C)cc(C)c1
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| InChI |
InChI=1S/C37H46N4O/c1-24-17-25(2)19-29(18-24)35-34(26(3)21-39-16-14-27-7-6-15-38-22-27)32-20-30(10-13-33(32)40-35)37(4,5)36(42)41-23-28-8-11-31(41)12-9-28/h6-7,10,13,15,17-20,22,26,28,31,39-40H,8-9,11-12,14,16,21,23H2,1-5H3/t26-,28?,31?/m1/s1
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| InChIKey |
BUXFCBUNWSSKQW-WPCLDFDBSA-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