Structure

InChI Key ZCCUWMICIWSJIX-NQJJCJBVSA-N
Smile CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(NP(=O)(O)O)n1
InChI
InChI=1S/C22H21N8O8PS4/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37)/b26-13-/t14-,19-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H21N8O8PS4
Molecular Weight 684.7
AlogP -0.11
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 11.0
Polar Surface Area 223.24
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 43.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Infections 3 D007239 ClinicalTrials
Pneumonia, Bacterial 3 D018410 ClinicalTrials
Urinary Tract Infections 2 D014552 ClinicalTrials
Sepsis 2 D018805 ClinicalTrials
Meningitis 1 D008581 ClinicalTrials
Kidney Diseases 1 D007674 ClinicalTrials
Pneumonia 1 D011014 ClinicalTrials
Systemic Inflammatory Response Syndrome 1 D018746 ClinicalTrials

Related Entries

MCS

Scaffolds

Adverse Reactions

System Organ Classification (SOC)
Relative Frequency (%)
Blood and lymphatic system disorders
15.13
Injury, poisoning and procedural complications
14.18
General disorders and administration site conditions
13.45
Infections and infestations
7.97
Investigations
6.36
Skin and subcutaneous tissue disorders
6.29
Respiratory, thoracic and mediastinal disorders
5.77
Gastrointestinal disorders
4.75
Renal and urinary disorders
4.09
Vascular disorders
3.95
Cardiac disorders
3.8
Musculoskeletal and connective tissue disorders
3.07
Metabolism and nutrition disorders
2.7
Nervous system disorders
2.49
Immune system disorders
2.34

Cross References

Resources Reference
CAS NUMBER 229016-73-3
ChEBI 70718
ChEMBL CHEMBL501122
DrugBank DB06590
DrugCentral 4169
EPA CompTox DTXSID60177444
FDA SRS 7P6FQA5D21
Guide to Pharmacology 10899
PubChem 9852981
SureChEMBL SCHEMBL1464037