General Information of the Compound
| Compound ID |
CP0455042
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| Compound Name |
(S)-N-(1-(5-(2-(1H-indol-3-yl)ethyl)-4-(2,4-dimethoxybenzyl)-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-amino-2-methylpropanamide
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| Structure |
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| Formula |
C35H39N7O3
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| Molecular Weight |
605.743
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| Canonical SMILES |
COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)c(OC)c1
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| InChI |
InChI=1S/C35H39N7O3/c1-35(2,36)34(43)39-30(17-24-20-38-29-12-8-6-10-27(24)29)33-41-40-32(16-14-22-19-37-28-11-7-5-9-26(22)28)42(33)21-23-13-15-25(44-3)18-31(23)45-4/h5-13,15,18-20,30,37-38H,14,16-17,21,36H2,1-4H3,(H,39,43)/t30-/m0/s1
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| InChIKey |
ROMYLFSTEDMJGG-PMERELPUSA-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