General Information of the Compound
| Compound ID |
CP0906077
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| Compound Name |
(R)-N-(1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-3-aminopropanamide
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| Structure |
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| Formula |
C31H36N6O2
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| Molecular Weight |
524.669
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| Canonical SMILES |
COc1ccc(CN2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)CCN)=NNC2CCc2ccccc2)cc1
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| InChI |
InChI=1S/C31H36N6O2/c1-39-25-14-11-23(12-15-25)21-37-29(16-13-22-7-3-2-4-8-22)35-36-31(37)28(34-30(38)17-18-32)19-24-20-33-27-10-6-5-9-26(24)27/h2-12,14-15,20,28-29,33,35H,13,16-19,21,32H2,1H3,(H,34,38)/t28-,29?/m1/s1
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| InChIKey |
LECMDHXZFJRKEA-FICMROCWSA-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