Structure

InChI Key JHFNIHVVXRKLEF-DCZLAGFPSA-N
Smile Cn1c(N)c(NC(=O)NCCN)c[n+]1CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3nsc(N)n3)[C@H]2SC1
InChI
InChI=1S/C23H30N12O8S2/c1-23(2,20(40)41)43-31-11(15-30-21(26)45-32-15)16(36)29-12-17(37)35-13(19(38)39)9(8-44-18(12)35)6-34-7-10(14(25)33(34)3)28-22(42)27-5-4-24/h7,12,18,25H,4-6,8,24H2,1-3H3,(H7,26,27,28,29,30,32,36,38,39,40,41,42)/b31-11-/t12-,18-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H30N12O8S2
Molecular Weight 666.7
AlogP -3.9
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 12.0
Polar Surface Area 302.21
Molecular species ZWITTERION
Aromatic Rings 2.0
Heavy Atoms 45.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Infections 3 D007239 ClinicalTrials
Pneumonia 3 D011014 ClinicalTrials
Pneumonia, Ventilator-Associated 3 D053717 ClinicalTrials
Pyelonephritis 3 D011704 ClinicalTrials
Urinary Tract Infections 2 D014552 ClinicalTrials
Communicable Diseases 2 D003141 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 689293-68-3
ChEBI 134719
ChEMBL CHEMBL2103872
DrugBank DB09050
FDA SRS 37A4IES95Q
Guide to Pharmacology 10788
PubChem 53234134
SureChEMBL SCHEMBL14663407