General Information of the Compound
| Compound ID |
CP0911503
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| Compound Name |
Methyl [(S)-1-((S)-2-{5-[(5-{2-[(S)-1-((S)-2-methoxycarbonylamino-3-methylbutyryl)pyrrolidin-2-yl]-1H-imidazol-5-yl}biphenyl-2-yl)buta-1,3-diynyl]-1H-imidazol-2-yl}pyrrolidine-1-carbonyl)-2-methylpropyl]carbamate dihydrochloride
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| Structure |
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| Formula |
C44H52Cl2N8O6
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| Molecular Weight |
859.856
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| Canonical SMILES |
COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C#CC#Cc2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2-c2ccccc2)[nH]1)C(C)C.Cl.Cl
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| InChI |
InChI=1S/C44H50N8O6.2ClH/c1-27(2)37(49-43(55)57-5)41(53)51-22-12-18-35(51)39-45-25-32(47-39)17-11-10-16-30-20-21-31(24-33(30)29-14-8-7-9-15-29)34-26-46-40(48-34)36-19-13-23-52(36)42(54)38(28(3)4)50-44(56)58-6;;/h7-9,14-15,20-21,24-28,35-38H,12-13,18-19,22-23H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56);2*1H/t35-,36-,37-,38-;;/m0../s1
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| InChIKey |
SIHUTENTPZILPK-JCHYYCFVSA-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