General Information of the Compound
| Compound ID |
CP0911504
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| Compound Name |
Methyl {(1R)-2-[(2S)-2-{5-[4-(3-fluoro-5-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}biphenyl-2-yl)buta-1,3-diyn-1-yl]-1H-imidazol-2-yl}pyrrolidin-1-yl]-2-oxo-1-phenylethyl}carbamate dihydrochloride
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| Structure |
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| Formula |
C47H49Cl2FN8O6
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| Molecular Weight |
911.863
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| Canonical SMILES |
COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c(C#CC#Cc3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)c(-c3ccccc3)c2)[nH]1)C(C)C.Cl.Cl
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| InChI |
InChI=1S/C47H47FN8O6.2ClH/c1-29(2)40(53-46(59)61-3)44(57)55-23-14-22-39(55)43-50-28-37(52-43)32-25-35(30-15-7-5-8-16-30)34(36(48)26-32)20-12-11-19-33-27-49-42(51-33)38-21-13-24-56(38)45(58)41(54-47(60)62-4)31-17-9-6-10-18-31;;/h5-10,15-18,25-29,38-41H,13-14,21-24H2,1-4H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60);2*1H/t38-,39-,40-,41+;;/m0../s1
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| InChIKey |
MVKJKNLCTCXSJR-DYNIUFMISA-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