General Information of the Compound
| Compound ID |
CP0437470
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| Compound Name |
4-[[4-amino-6-(2-methoxyethoxy)-2-oxo-3H-benzimidazol-1-yl]methyl]-N-[(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,32S,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl]benzamide
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| Structure |
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| Formula |
C54H78N4O33
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| Molecular Weight |
1311.213
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| Canonical SMILES |
COCCOc1cc(N)c2nc(O)n(Cc3ccc(cc3)C(=O)N[C@H]3[C@H](O)[C@@H]4O[C@H](CO)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O[C@H]7O[C@H](CO)[C@@H](O[C@H]8O[C@H](CO)[C@@H](O4)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]3O)c2c1
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| InChI |
InChI=1S/C54H78N4O33/c1-78-6-7-79-19-8-20(55)28-21(9-19)58(54(77)57-28)10-17-2-4-18(5-3-17)47(76)56-29-30(65)48-80-22(11-59)41(29)86-49-36(71)31(66)43(24(13-61)81-49)88-51-38(73)33(68)45(26(15-63)83-51)90-53-40(75)35(70)46(27(16-64)85-53)91-52-39(74)34(69)44(25(14-62)84-52)89-50-37(72)32(67)42(87-48)23(12-60)82-50/h2-5,8-9,22-27,29-46,48-53,59-75H,6-7,10-16,55H2,1H3,(H,56,76)(H,57,77)/t22-,23-,24-,25-,26-,27-,29+,30+,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,48-,49-,50-,51-,52-,53-/m1/s1
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| InChIKey |
UNEXDPDXEPBBEJ-RGOZBRLSSA-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