| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA175015
Max Phase: Preclinical
Molecular Formula: C12H12NNaO3S
Molecular Weight: 251.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C=C1/C(=O)N2C(C(=O)[O-])=C3CCSCC3[C@@H]12.[Na+]
Standard InChI: InChI=1S/C12H13NO3S.Na/c1-2-6-9-8-5-17-4-3-7(8)10(12(15)16)13(9)11(6)14;/h2,8-9H,3-5H2,1H3,(H,15,16);/q;+1/p-1/b6-2+;/t8?,9-;/m1./s1
Standard InChI Key: SLAXPFMAFOOTKA-WYMYWUGGSA-M
Associated Targets(non-human)
Beta-lactamase 1 50 Activities
Beta-lactamase TEM 457 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Beta-lactamase class C 68 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 251.31 | Molecular Weight (Monoisotopic): 251.0616 | AlogP: 1.25 | #Rotatable Bonds: 1 |
| Polar Surface Area: 57.61 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.85 | CX Basic pKa: | CX LogP: 0.44 | CX LogD: -2.80 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.56 | Np Likeness Score: 0.54 |
References
| 1. Copar A, Prevec T, Anzic B, Mesar T, Selic L, Vilar M, Solmajer T.. (2002) Design, synthesis and bioactivity evaluation of tribactam beta lactamase inhibitors., 12 (6): [PMID:11959006] [10.1016/s0960-894x(02)00061-6] |
Source
Source(1):