General Information of the Compound
| Compound ID |
CP0544918
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| Compound Name |
(2S)-N-[(1R)-1-[5-[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2,6-diaminohexanamide
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| Structure |
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| Formula |
C38H45N9O3
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| Molecular Weight |
675.838
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| Canonical SMILES |
COc1ccc(Cn2c(nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CCCCN)[C@@H](Cc2c[nH]c3ccccc23)NC(C)=O)cc1
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| InChI |
InChI=1S/C38H45N9O3/c1-24(48)43-34(19-26-21-41-32-12-5-3-9-29(26)32)36-45-46-37(47(36)23-25-14-16-28(50-2)17-15-25)35(44-38(49)31(40)11-7-8-18-39)20-27-22-42-33-13-6-4-10-30(27)33/h3-6,9-10,12-17,21-22,31,34-35,41-42H,7-8,11,18-20,23,39-40H2,1-2H3,(H,43,48)(H,44,49)/t31-,34+,35+/m0/s1
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| InChIKey |
VLDXIRYGXGIOAY-FSRLPRDNSA-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