| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA305428
Max Phase: Preclinical
Molecular Formula: C18H21N2NaO6S
Molecular Weight: 394.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)C1=C(C(=O)[O-])N2C(=O)[C@H](CNS(=O)(=O)Cc3ccccc3)[C@H]2O1.[Na+]
Standard InChI: InChI=1S/C18H22N2O6S.Na/c1-18(2,3)14-13(17(22)23)20-15(21)12(16(20)26-14)9-19-27(24,25)10-11-7-5-4-6-8-11;/h4-8,12,16,19H,9-10H2,1-3H3,(H,22,23);/q;+1/p-1/t12-,16+;/m0./s1
Standard InChI Key: BDUBHKVXYWKPAP-CVHDTDHSSA-M
Associated Targets(non-human)
blaZ Beta-lactamase (285 Activities)
Beta-lactamase (42 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 394.45 | Molecular Weight (Monoisotopic): 394.1199 | AlogP: 1.26 | #Rotatable Bonds: 6 |
| Polar Surface Area: 113.01 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.69 | CX Basic pKa: | CX LogP: 0.72 | CX LogD: -2.59 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.70 | Np Likeness Score: -0.39 |
References
| 1. Wild H, Metzger K. (1993) Substituted 6-alkyloxapenems: potent -lactamase inhibitors: synthesis and biological characterization, 3 (11): [10.1016/S0960-894X(01)80926-4] |
Source
Source(1):