| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2111804
Max Phase: Preclinical
Molecular Formula: C10H12N2O6S
Molecular Weight: 288.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]1(/C=C/C(N)=O)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
Standard InChI: InChI=1S/C10H12N2O6S/c1-10(3-2-5(11)13)8(9(15)16)12-6(14)4-7(12)19(10,17)18/h2-3,7-8H,4H2,1H3,(H2,11,13)(H,15,16)/b3-2+/t7-,8+,10+/m1/s1
Standard InChI Key: JISMAMQZHUQTJZ-RCRIAUEHSA-N
Associated Targets(non-human)
Bacillus licheniformis 140 Activities
Beta-lactamase 730 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Enterobacter cloacae 7976 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Citrobacter freundii 1864 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Pseudomonas aeruginosa 123386 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 288.28 | Molecular Weight (Monoisotopic): 288.0416 | AlogP: -1.77 | #Rotatable Bonds: 3 |
| Polar Surface Area: 134.84 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.12 | CX Basic pKa: | CX LogP: -1.90 | CX LogD: -5.36 |
| Aromatic Rings: 0 | Heavy Atoms: 19 | QED Weighted: 0.47 | Np Likeness Score: 0.66 |
References
| 1. Richter HG, Angehrn P, Hubschwerlen C, Kania M, Page MG, Specklin JL, Winkler FK.. (1996) Design, synthesis, and evaluation of 2 beta-alkenyl penam sulfone acids as inhibitors of beta-lactamases., 39 (19): [PMID:8809160] [10.1021/jm9601967] |
Source
Source(1):