| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA333581
Max Phase: Preclinical
Molecular Formula: C9H9ClNNaO5S
Molecular Weight: 279.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]1(/C=C\Cl)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
Standard InChI: InChI=1S/C9H10ClNO5S.Na/c1-9(2-3-10)7(8(13)14)11-5(12)4-6(11)17(9,15)16;/h2-3,6-7H,4H2,1H3,(H,13,14);/q;+1/p-1/b3-2-;/t6-,7+,9+;/m1./s1
Standard InChI Key: TYKKTLGDDYOUFS-KCDLJULFSA-M
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: 279.70 | Molecular Weight (Monoisotopic): 278.9968 | AlogP: -0.06 | #Rotatable Bonds: 2 |
| Polar Surface Area: 91.75 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.16 | CX Basic pKa: | CX LogP: -0.20 | CX LogD: -3.65 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.71 | Np Likeness Score: 0.82 |
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):