General Information of the Compound
| Compound ID |
CP0082419
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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-carboxylic acid methyl ester
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| Structure |
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| Formula |
C39H48N4O3
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| Molecular Weight |
620.838
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| Canonical SMILES |
COC(=O)c1cc(CCNC[C@@H](C)c2c([nH]c3ccc(cc23)C(C)(C)C(=O)N2CC3CCC2CC3)-c2cc(C)cc(C)c2)ccn1
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| InChI |
InChI=1S/C39H48N4O3/c1-24-17-25(2)19-29(18-24)36-35(26(3)22-40-15-13-27-14-16-41-34(20-27)37(44)46-6)32-21-30(9-12-33(32)42-36)39(4,5)38(45)43-23-28-7-10-31(43)11-8-28/h9,12,14,16-21,26,28,31,40,42H,7-8,10-11,13,15,22-23H2,1-6H3/t26-,28?,31?/m1/s1
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| InChIKey |
IUFSGUYOMNJNGQ-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