Structure

InChI Key HVFLCNVBZFFHBT-ZKDACBOMSA-N
Smile CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1
InChI
InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/b23-12-/t13-,17-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H24N6O5S2
Molecular Weight 480.57
AlogP -1.28
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 150.04
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 32.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Bacterial Infections 4 D001424 ClinicalTrials
Shock, Septic 3 D012772 ClinicalTrials
Urinary Tract Infections 3 D014552 ClinicalTrials
Pyelonephritis 3 D011704 ClinicalTrials
Enterobacteriaceae Infections 3 D004756 ClinicalTrials
Communicable Diseases 2 D003141 ClinicalTrials
Kidney Diseases 1 D007674 ClinicalTrials
Osteomyelitis 0 D010019 ClinicalTrials

Related Entries

MCS

Scaffolds

Salt

Cross References

Resources Reference
CAS NUMBER 88040-23-7
ChEBI 478164
ChEMBL CHEMBL186
DrugBank DB01413
DrugCentral 535
EPA CompTox DTXSID70873208
FDA SRS 807PW4VQE3
Human Metabolome Database HMDB0015483
Guide to Pharmacology 10772
KEGG C08111
PharmGKB PA164754876
PubChem 5479537
SureChEMBL SCHEMBL65720