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(2S,5R)-6-Sulfooxy-7-oxo-2-[((3R)-pyrrolidine-3-carbonyl)hydrazinocarbonyl]-1,6-diazabicyclo[3.2.1]octane ID: ALA5288189
Chembl Id: CHEMBL5288189
Max Phase: Preclinical
Molecular Formula: C12H19N5O7S
Molecular Weight: 377.38
Associated Items:
Names and Identifiers Canonical SMILES: O=C(NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)[C@@H]1CCNC1
Standard InChI: InChI=1S/C12H19N5O7S/c18-10(7-3-4-13-5-7)14-15-11(19)9-2-1-8-6-16(9)12(20)17(8)24-25(21,22)23/h7-9,13H,1-6H2,(H,14,18)(H,15,19)(H,21,22,23)/t7-,8-,9+/m1/s1
Standard InChI Key: NAURQUDBIPQVFZ-HLTSFMKQSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 377.38Molecular Weight (Monoisotopic): 377.1005AlogP: -2.25#Rotatable Bonds: 4Polar Surface Area: 157.38Molecular Species: ZWITTERIONHBA: 7HBD: 4#RO5 Violations: ┄HBA (Lipinski): 12HBD (Lipinski): 4#RO5 Violations (Lipinski): 1CX Acidic pKa: -1.97CX Basic pKa: 9.54CX LogP: -3.76CX LogD: -3.76Aromatic Rings: ┄Heavy Atoms: 25QED Weighted: 0.32Np Likeness Score: -0.67
References 1. Papp-Wallace KM, Nguyen NQ, Jacobs MR, Bethel CR, Barnes MD, Kumar V, Bajaksouzian S, Rudin SD, Rather PN, Bhavsar S, Ravikumar T, Deshpande PK, Patil V, Yeole R, Bhagwat SS, Patel MV, van den Akker F, Bonomo RA.. (2018) Strategic Approaches to Overcome Resistance against Gram-Negative Pathogens Using β-Lactamase Inhibitors and β-Lactam Enhancers: Activity of Three Novel Diazabicyclooctanes WCK 5153, Zidebactam (WCK 5107), and WCK 4234., 61 (9): [PMID:29627985 ] [10.1021/acs.jmedchem.8b00091 ]