N-(((2R,3S,4R,5R)-5-(4-AMINO-2-OXOPYRIMIDIN-1(2H)-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL)METHYL)-3-(1H-BENZO[D]IMIDAZOL-2-YL)PROPANAMIDE 2,2,2-TRIFLUOROACETATE

/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 OURNBUIIUSUSIA-NWZNOLOQSA-N
Smiles NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CNC(=O)CCc3nc4ccccc4[nH]3)[C@@H](O)[C@H]2O.OC(=O)C(F)(F)F
InChI
InChI=1S/C19H22N6O5.C2HF3O2/c20-13-7-8-25(19(29)24-13)18-17(28)16(27)12(30-18)9-21-15(26)6-5-14-22-10-3-1-2-4-11(10)23-14;3-2(4,5)1(6)7/h1-4,7-8,12,16-18,27-28H,5-6,9H2,(H,21,26)(H,22,23)(H2,20,24,29);(H,6,7)/t12-,16-,17-,18-;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H23F3N6O7
Molecular Weight 528.44
AlogP -1.01
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 6.0
Polar Surface Area 166.16
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 30.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Escherichia coli
- 1700 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2289488
PubChem 24878973
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