| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA169550
Max Phase: Preclinical
Molecular Formula: C15H10N3NaO5S
Molecular Weight: 345.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CCC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]
Standard InChI: InChI=1S/C15H11N3O5S.Na/c16-5-4-9-8-24(22,23)14-11(7-10-3-1-2-6-17-10)13(19)18(14)12(9)15(20)21;/h1-3,6-7,14H,4,8H2,(H,20,21);/q;+1/p-1/b11-7-;
Standard InChI Key: BLVBGYMVOISSKK-AJULUCINSA-M
Associated Targets(non-human)
Beta-lactamase class C 68 Activities
Beta-lactamase TEM 67 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Beta-lactamase 285 Activities
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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: 345.34 | Molecular Weight (Monoisotopic): 345.0419 | AlogP: 0.31 | #Rotatable Bonds: 3 |
| Polar Surface Area: 128.43 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.55 | CX Basic pKa: 4.30 | CX LogP: -2.95 | CX LogD: -4.79 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.62 | Np Likeness Score: -0.68 |
References
| 1. Buynak JD, Doppalapudi VR, Adam G.. (2000) The synthesis and evaluation of 3-substituted-7-(alkylidene)cephalosporin sulfones as beta-lactamase inhibitors., 10 (9): [PMID:10853646] [10.1016/s0960-894x(00)00098-6] |
Source
Source(1):