(4S,5R,6R)-5-ACETAMIDO-4-(2-(5-(DIMETHYLAMINO)NAPHTHALENE-1-SULFONAMIDO)ACETOXY)-2-(7-(NAPHTHALEN-1-YLMETHYLAMINO)-7-OXOHEPTYLOXY)-6-((1R,2R)-1,2,3-TRIHYDROXYPROPYL)TETRAHYDRO-2H-PYRAN-2-CARBOXYLATE

/static/temp/default.svg Search structure
Molecule Category Free-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 PFQKQKQLAGIISY-SVZLFMHZSA-N
Smiles CN(C)c1cccc2c(cccc12)S(=O)(=O)NCC(=O)O[C@H]3CC(OCCCCCCC(=O)NCc4cccc5ccccc45)(O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]3NC(=O)C)C(=O)O
InChI
InChI=1S/C43H54N4O13S/c1-27(49)46-39-35(59-38(52)25-45-61(56,57)36-20-12-17-31-32(36)18-11-19-33(31)47(2)3)23-43(42(54)55,60-41(39)40(53)34(50)26-48)58-22-9-5-4-6-21-37(51)44-24-29-15-10-14-28-13-7-8-16-30(28)29/h7-8,10-20,34-35,39-41,45,48,50,53H,4-6,9,21-26H2,1-3H3,(H,44,51)(H,46,49)(H,54,55)/t34-,35+,39-,40-,41-,43?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C43H54N4O13S
Molecular Weight 866.97
AlogP 2.41
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 22.0
Polar Surface Area 258.73
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 61.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Influenza A virus
- 3000000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2259758
PubChem 76319199
CONTENTS