General Information of the Compound
| Compound ID |
CP0865370
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| Compound Name |
methyl N-[(2S)-1-[(2S)-2-[5-[6-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
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| Structure |
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| Formula |
C45H54N8O8
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| Molecular Weight |
834.975
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| Canonical SMILES |
COC[C@H]1C[C@@H](c2nc3ccc4cc5c(cc4c3[nH]2)OCc2cc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2-5)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
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| InChI |
InChI=1S/C45H54N8O8/c1-23(2)37(50-44(56)59-6)42(54)52-14-8-9-34(52)40-46-19-33(48-40)27-10-12-29-28(16-27)22-61-36-18-30-26(17-31(29)36)11-13-32-39(30)49-41(47-32)35-15-25(21-58-5)20-53(35)43(55)38(24(3)4)51-45(57)60-7/h10-13,16-19,23-25,34-35,37-38H,8-9,14-15,20-22H2,1-7H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t25-,34-,35-,37-,38-/m0/s1
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| InChIKey |
GXDGJFIBYNZDAU-FPPGZCKWSA-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