(2R,3R)-N-(4-Guanidinobutyl)-5-(3-(4-Guanidinobutylamino)-3-Oxoprop-1-Enyl)-2-(4-Hydroxyphenyl)-2,3-Dihydrobenzofuran-3-Carboxamide
Representations & DB's id
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| ChEBI: | None | |
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| ChEMBL: | CHEMBL566278 | |
| PubChem: | 5281113 | |
| IUPAC: | (2R,3R)-N-[4-(diaminomethylideneamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide | |
| Standard InChI: | InChI=1S/C28H38N8O4/c29-27(30)35-15-3-1-13-33-23(38)12-6-18-5-11-22-21(17-18)24(25(40-22)19-7-9-20(37)10-8-19)26(39)34-14-2-4-16-36-28(31)32/h5-12,17,24-25,37H,1-4,13-16H2,(H,33,38)(H,34,39)(H4,29,30,35)(H4,31,32,36)/b12-6+/t24-,25+/m1/s1 | |
| Standard InChI Key: | KVYNYRIOAYQBFK-ODMAYWLASA-N | |
| SMILES: | NC(=N)NCCCCN=C(/C=C/c1ccc2c(c1)[C@@H](C(=NCCCCNC(=N)N)O)[C@@H](O2)c1ccc(cc1)O)O | |
Molecular propeties
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| AlogP: | 1.38 | |
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| Hydrogen bonds acceptors: | 6 | |
| Hydrogen bonds donors: | 9 | |
| Rotatable bonds: | 14 | |
| Number of rings: | 3 | |
| Molecular Weight: | 550.3 | |
| Topological polar surface area: | 217 | |
| Number of aromatic rings: | 2 | |
| Fsp3: | 0.357 | |
| Number of carbons: | 28 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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