Structure

InChI Key GTGQRSIMEUWHPA-ZBJAFUORSA-M
Smile CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+]
InChI
InChI=1S/C21H25N5O8S2.Na/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34;/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30);/q;+1/p-1/t12-,13-,14+,17-;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H24N5NaO8S2
Molecular Weight 561.57
AlogP -0.23
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 173.5
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 36.0

Pharmacology

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

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Osteomyelitis 0 D010019 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 52067
ChEMBL CHEMBL1697708
FDA SRS RX227TP94U
PubChem 23685177
SureChEMBL SCHEMBL41074