General Information of the Compound
| Compound ID |
CP0510758
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| Compound Name |
methyl 2-[[(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]carbamoyl]-4-methylpentanoate
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| Structure |
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| Formula |
C44H55N9O5
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| Molecular Weight |
789.982
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| Canonical SMILES |
COC(=O)C(CC(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CCCCN)n1Cc1ccc(OC)cc1
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| InChI |
InChI=1S/C44H55N9O5/c1-27(2)21-34(44(56)58-4)42(54)49-38(22-29-24-47-36-14-7-5-11-32(29)36)40-51-52-41(53(40)26-28-16-18-31(57-3)19-17-28)39(50-43(55)35(46)13-9-10-20-45)23-30-25-48-37-15-8-6-12-33(30)37/h5-8,11-12,14-19,24-25,27,34-35,38-39,47-48H,9-10,13,20-23,26,45-46H2,1-4H3,(H,49,54)(H,50,55)/t34?,35-,38+,39+/m0/s1
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| InChIKey |
ZPCUFYOWDKVSHD-KTOFVPSFSA-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