General Information of the Compound
| Compound ID |
CP0912260
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| Compound Name |
methyl N-[(2S)-1-[(2S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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 |
C44H52N8O7
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| Molecular Weight |
804.949
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| Canonical SMILES |
COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5nc([C@@H]6CC[C@H](C)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c54)cc2-3)[nH]1)C(C)C
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| InChI |
InChI=1S/C44H52N8O7/c1-22(2)36(49-43(55)57-6)41(53)51-16-8-9-33(51)39-45-20-32(47-39)26-11-13-28-27(17-26)21-59-35-19-29-25(18-30(28)35)12-14-31-38(29)48-40(46-31)34-15-10-24(5)52(34)42(54)37(23(3)4)50-44(56)58-7/h11-14,17-20,22-24,33-34,36-37H,8-10,15-16,21H2,1-7H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t24-,33-,34-,36-,37-/m0/s1
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| InChIKey |
CBGSDAZMMLBVTP-NZOYNQROSA-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