Structure

InChI Key FABPRXSRWADJSP-MEDUHNTESA-N
Smiles COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChI
InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/t11-,16+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H24FN3O4
Molecular Weight 401.44
AlogP 2.37
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 83.8
Molecular species ZWITTERION
Aromatic Rings 2.0
Heavy Atoms 29.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Isomerase
- 300-800 - - -
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- - - - 10-42.3
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Escherichia coli
- 300 - - -
Homo sapiens
- - - - 10-42.3
Mus musculus
- - - - 1.26
Mycobacterium avium subsp. avium
- 190 - - -
Mycobacterium bovis BCG
- 30 - - -
Mycobacterium marinum
- 140 - - -
Mycobacterium tuberculosis
- 250 - - -
Mycobacterium tuberculosis H37Rv
- - - - 100
Staphylococcus aureus
- 800-800 - - -

Related Entries

Environmental Exposure

Countries
India

Cross References

Resources Reference
ChEBI 63611
ChEMBL CHEMBL32
DrugBank DB00218
DrugCentral 1854
FDA SRS U188XYD42P
Human Metabolome Database HMDB0014363
Guide to Pharmacology 10915
PDB MFX
PharmGKB PA450555
PubChem 152946
SureChEMBL SCHEMBL24007
ZINC ZINC000003826253