General Information of the Compound
| Compound ID |
CP0454970
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| Compound Name |
(3S)-N-[(1R)-2-(1H-indol-3-yl)-1-{5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazol-3-yl}ethyl]piperidine-3-carboxamide
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| Structure |
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| Formula |
C36H39N7O2
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| Molecular Weight |
601.755
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| Canonical SMILES |
COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCNC2)cc1
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| InChI |
InChI=1S/C36H39N7O2/c1-45-28-15-12-24(13-16-28)23-43-34(17-14-25-21-38-31-10-4-2-8-29(25)31)41-42-35(43)33(40-36(44)26-7-6-18-37-20-26)19-27-22-39-32-11-5-3-9-30(27)32/h2-5,8-13,15-16,21-22,26,33,37-39H,6-7,14,17-20,23H2,1H3,(H,40,44)/t26-,33+/m0/s1
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| InChIKey |
FABXLMBOGKCWFI-OOOSNSGVSA-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