General Information of the Compound
| Compound ID |
CP0397669
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| Compound Name |
1-Aza-bicyclo[2.2.2]octane-4-carboxylic acid [(S)-4-(3,5-bis-trifluoromethyl-phenyl)-1-(1H-indol-3-ylmethyl)-2-oxo-butyl]-amide
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| Structure |
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| Formula |
C29H29F6N3O2
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| Molecular Weight |
565.558
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| Canonical SMILES |
FC(F)(F)c1cc(CCC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C23CCN(CC2)CC3)cc(c1)C(F)(F)F
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| InChI |
InChI=1S/C29H29F6N3O2/c30-28(31,32)20-13-18(14-21(16-20)29(33,34)35)5-6-25(39)24(15-19-17-36-23-4-2-1-3-22(19)23)37-26(40)27-7-10-38(11-8-27)12-9-27/h1-4,13-14,16-17,24,36H,5-12,15H2,(H,37,40)/t24-/m0/s1
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| InChIKey |
MITDQFYCYRHNBC-DEOSSOPVSA-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