General Information of the Compound
| Compound ID |
CP0574505
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| Compound Name |
sodium;(2R,4S,5R,6R)-2-[[4-[1-[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]methoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylate
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| Formula |
C52H67N8NaO16S
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| Molecular Weight |
1115.205
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| Canonical SMILES |
[Na+].OCC(=O)N[C@@H]1[C@@H](O)C[C@@](OCc2ccc(cc2)-c2cn(CCOCCOCCOCCNC(=O)CCCC[C@H]3SC[C@H]4NC(=O)N[C@@H]34)nn2)(O[C@H]1[C@H](O)[C@H](O)CNC(=O)Cc1ccc(cc1)-c1ccc(O)cc1)C([O-])=O
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| InChI |
InChI=1S/C52H68N8O16S.Na/c61-29-45(67)56-47-40(63)26-52(50(69)70,76-49(47)48(68)41(64)27-54-44(66)25-32-5-9-34(10-6-32)35-13-15-37(62)16-14-35)75-30-33-7-11-36(12-8-33)38-28-60(59-58-38)18-20-73-22-24-74-23-21-72-19-17-53-43(65)4-2-1-3-42-46-39(31-77-42)55-51(71)57-46;/h5-16,28,39-42,46-49,61-64,68H,1-4,17-27,29-31H2,(H,53,65)(H,54,66)(H,56,67)(H,69,70)(H2,55,57,71);/q;+1/p-1/t39-,40+,41-,42-,46-,47-,48-,49-,52-;/m1./s1
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| InChIKey |
GPESDGHSVYDKPO-AFUUWIHMSA-M
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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