Structure

InChI Key LRAJHPGSGBRUJN-OMIVUECESA-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.Cl.O.[Cl-]
InChI
InChI=1S/C19H24N6O5S2.2ClH.H2O/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);2*1H;1H2/b23-12-;;;/t13-,17-;;;/m1.../s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H28Cl2N6O6S2
Molecular Weight 571.51
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

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Bacterial penicillin-binding protein inhibitor PubMed DailyMed

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Infections 4 D007239 ClinicalTrials
Neutropenia 3 D009503 ClinicalTrials
Fever 3 D005334 ClinicalTrials
Hot Flashes 3 D019584 ClinicalTrials
Osteomyelitis 0 D010019 ClinicalTrials

Related Entries

Scaffolds

Parent

Adverse Reactions

System Organ Classification (SOC)
Relative Frequency (%)
General disorders and administration site conditions
12.49
Nervous system disorders
12.47
Skin and subcutaneous tissue disorders
10.15
Renal and urinary disorders
9.31
Immune system disorders
7.91
Infections and infestations
6.71
Psychiatric disorders
5.82
Injury, poisoning and procedural complications
5.74
Investigations
4.62
Blood and lymphatic system disorders
4.22
Vascular disorders
4.2
Respiratory, thoracic and mediastinal disorders
4.05
Gastrointestinal disorders
2.74
Metabolism and nutrition disorders
2.36
Hepatobiliary disorders
2.05

Cross References

Resources Reference
ChEBI 31368
ChEMBL CHEMBL1200962
EPA CompTox DTXSID7045603
FDA SRS I8X1O0607P
KEGG C12557
PubChem 9571075
SureChEMBL SCHEMBL41945
ZINC ZINC03871923