General Information of the Compound
| Compound ID |
CP0922711
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| Compound Name |
Methyl {(S)-1-[(S)-2-(5-{2',3'-difluoro-6-[(2-{(S)-1-[(R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl}-1H-imidazol-5-yl)buta-1,3-diynyl]biphenyl-3-yl}-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-2-methylpropyl}carbamate
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| Structure |
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| Formula |
C47H46F2N8O6
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| Molecular Weight |
856.931
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| Canonical SMILES |
COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)c(-c3cccc(F)c3F)c2)[nH]1)C(C)C
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| InChI |
InChI=1S/C47H46F2N8O6/c1-28(2)40(54-46(60)62-3)44(58)56-23-12-20-38(56)43-51-27-36(53-43)31-22-21-29(34(25-31)33-17-10-18-35(48)39(33)49)13-8-9-16-32-26-50-42(52-32)37-19-11-24-57(37)45(59)41(55-47(61)63-4)30-14-6-5-7-15-30/h5-7,10,14-15,17-18,21-22,25-28,37-38,40-41H,11-12,19-20,23-24H2,1-4H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)/t37-,38-,40-,41+/m0/s1
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| InChIKey |
CTJASFNLKKZKMK-QTWSNBRVSA-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