General Information of the Compound
| Compound ID |
CP0421826
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| Compound Name |
(1S,2R)-N-((R)-(5-(2-(1H-indol-3-yl)ethyl)-4-(2,4-dimethoxybenzyl)-4H-1,2,4-triazol-3-yl)(1H-indol-3-yl)methyl)-2-aminocyclohexanecarboxamide
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| Structure |
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| Formula |
C37H41N7O3
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| Molecular Weight |
631.781
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| Canonical SMILES |
COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@H](NC(=O)[C@H]2CCCC[C@H]2N)c2c[nH]c3ccccc23)c(OC)c1
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| InChI |
InChI=1S/C37H41N7O3/c1-46-25-17-15-24(33(19-25)47-2)22-44-34(18-16-23-20-39-31-13-7-4-9-26(23)31)42-43-36(44)35(29-21-40-32-14-8-5-10-27(29)32)41-37(45)28-11-3-6-12-30(28)38/h4-5,7-10,13-15,17,19-21,28,30,35,39-40H,3,6,11-12,16,18,22,38H2,1-2H3,(H,41,45)/t28-,30+,35+/m0/s1
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| InChIKey |
RBESMANDJBTCOU-UNPBUSPFSA-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