General Information of the Compound
| Compound ID |
CP0865364
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| Compound Name |
methyl N-[(1R)-2-[(2S,4S)-2-[5-[13-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
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| Structure |
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| Formula |
C48H54N8O9
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| Molecular Weight |
887.007
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| Canonical SMILES |
COC[C@H]1C[C@@H](c2ncc(-c3cc4c5c(c3)OCc3cc(-c6cnc([C@@H]7CC[C@H](C)N7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc(c3-5)OC4)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1
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| InChI |
InChI=1S/C48H54N8O9/c1-25(2)41(53-47(59)62-5)46(58)56-26(3)12-13-35(56)43-49-19-33(51-43)29-15-31-23-65-38-18-30(16-32-24-64-37(17-29)39(31)40(32)38)34-20-50-44(52-34)36-14-27(22-61-4)21-55(36)45(57)42(54-48(60)63-6)28-10-8-7-9-11-28/h7-11,15-20,25-27,35-36,41-42H,12-14,21-24H2,1-6H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t26-,27-,35-,36-,41-,42+/m0/s1
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| InChIKey |
MKXHOXQZCNYTGQ-HATOFZBRSA-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
Protein ID: PT00149, Nonstructural protein 5A
Cell-based Assay