Structure

InChI Key LPQZKKCYTLCDGQ-WEDXCCLWSA-N
Smile C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChI
InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12N4O5S
Molecular Weight 300.3
AlogP -1.52
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 122.46
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 20.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 100-85000 - 190 -
Enzyme
- 100-85000 - 190 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Pseudomonas Infections 3 D011552 ClinicalTrials
Pancreatic Neoplasms 3 D010190 ClinicalTrials
Abscess 3 D000038 ClinicalTrials
Pneumonia 3 D011014 ClinicalTrials
Hematologic Neoplasms 3 D019337 ClinicalTrials
Urinary Tract Infections 3 D014552 ClinicalTrials
Pneumonia, Ventilator-Associated 3 D053717 ClinicalTrials
Pyelonephritis 3 D011704 ClinicalTrials
Enterobacteriaceae Infections 3 D004756 ClinicalTrials
Infections 3 D007239 ClinicalTrials
Shock, Septic 3 D012772 ClinicalTrials
Pneumonia, Bacterial 3 D018410 ClinicalTrials
Cholecystitis, Acute 3 D041881 ClinicalTrials
Diabetic Foot 3 D017719 ClinicalTrials
Sepsis 3 D018805 ClinicalTrials
Communicable Diseases 2 D003141 ClinicalTrials
Graft vs Host Disease 2 D006086 ClinicalTrials
Otitis Media 1 D010033 ClinicalTrials
Kidney Diseases 1 D007674 ClinicalTrials
Osteomyelitis 0 D010019 ClinicalTrials

Related Entries

Scaffolds

Salt

Cross References

Resources Reference
CAS NUMBER 89786-04-9
ChEBI 9421
ChEMBL CHEMBL404
DrugBank DB01606
DrugCentral 2572
EPA CompTox DTXSID8023634
FDA SRS SE10G96M8W
Human Metabolome Database HMDB0015544
Guide to Pharmacology 10789
KEGG C07771
PharmGKB PA164764504
PubChem 123630
SureChEMBL SCHEMBL122302
ZINC ZINC000003787060