Structure

InChI Key FNDDDNOJWPQCBZ-ZDUSSCGKSA-N
Smile CC(=O)NC[C@H]1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1
InChI
InChI=1S/C16H20FN3O3S/c1-11(21)18-9-13-10-20(16(22)23-13)12-2-3-15(14(17)8-12)19-4-6-24-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H20FN3O3S
Molecular Weight 353.42
AlogP 1.84
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 61.88
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 24.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR 70S ribosome inhibitor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 13000 - - -
Enzyme Transferase
- - - - 2.156
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - 9.47-29.92

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Tuberculosis, Pulmonary 2 D014397 ClinicalTrials
Tuberculosis 2 D014376 ClinicalTrials

Related Entries

MCS

Cross References

Resources Reference
CAS NUMBER 168828-58-8
ChEMBL CHEMBL288149
DrugBank DB11905
EPA CompTox DTXSID20168611
FDA SRS 3A71182L8P
PDB 9EN
PubChem 465951
SureChEMBL SCHEMBL2152517
ZINC ZINC000003810825