General Information of the Compound
| Compound ID |
CP0447866
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| Compound Name |
N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N'-[(1R)-1-[5-[(1R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-(2-methylpropyl)propanediamide
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| Structure |
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| Formula |
C49H65N11O5
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| Molecular Weight |
888.131
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| Canonical SMILES |
COc1ccc(Cn2c(nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CCCCN)cc1
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| InChI |
InChI=1S/C49H65N11O5/c1-29(2)22-37(47(62)55-41(44(52)61)23-30(3)4)48(63)56-42(24-32-26-53-39-15-8-6-12-35(32)39)45-58-59-46(60(45)28-31-17-19-34(65-5)20-18-31)43(57-49(64)38(51)14-10-11-21-50)25-33-27-54-40-16-9-7-13-36(33)40/h6-9,12-13,15-20,26-27,29-30,37-38,41-43,53-54H,10-11,14,21-25,28,50-51H2,1-5H3,(H2,52,61)(H,55,62)(H,56,63)(H,57,64)/t37?,38-,41-,42+,43+/m0/s1
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| InChIKey |
XXNWSVVAHVMDCR-LLOHNCSFSA-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