General Information of the Compound
| Compound ID |
CP0462522
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| Compound Name |
(S)-N-(1-(5-(2-(1H-indol-3-yl)ethyl)-4-(4-methoxybenzyl)-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 |
C34H37N7O2
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| Molecular Weight |
575.717
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| Canonical SMILES |
COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1
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| InChI |
InChI=1S/C34H37N7O2/c1-34(2,35)33(42)38-30(18-24-20-37-29-11-7-5-9-27(24)29)32-40-39-31(41(32)21-22-12-15-25(43-3)16-13-22)17-14-23-19-36-28-10-6-4-8-26(23)28/h4-13,15-16,19-20,30,36-37H,14,17-18,21,35H2,1-3H3,(H,38,42)/t30-/m0/s1
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| InChIKey |
RJPIWPXFPIJADI-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