(S,E)-2-AMINO-N-(5-(3-(FURAN-2-YL)ACRYLAMIDO)-2-HYDROXYPHENYL)-5-(3-NITROGUANIDINO)PENTANAMIDE HYDROCHLORIDE

/static/temp/default.svg Search structure
Molecule Category Salt-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key ZDIMAMOHDIABTL-NHBIONMLSA-N
Smiles Cl.N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)Nc1cc(NC(=O)\C=C\c2occc2)ccc1O
InChI
InChI=1S/C19H23N7O6.ClH/c20-14(4-1-9-22-19(21)25-26(30)31)18(29)24-15-11-12(5-7-16(15)27)23-17(28)8-6-13-3-2-10-32-13;/h2-3,5-8,10-11,14,27H,1,4,9,20H2,(H,23,28)(H,24,29)(H3,21,22,25);1H/b8-6+;/t14-;/m0./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H24ClN7O6
Molecular Weight 481.89
AlogP 2.42
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 12.0
Polar Surface Area 211.31
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 32.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Influenza A virus
- 192000-193000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2296415
PubChem 76320383
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