| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5277623
Max Phase: Preclinical
Molecular Formula: C11H11BrClNO2S
Molecular Weight: 336.64
Associated Items:
Representations
Canonical SMILES: CC(=O)SCC(=O)Nc1cc(C)c(Br)cc1Cl
Standard InChI: InChI=1S/C11H11BrClNO2S/c1-6-3-10(9(13)4-8(6)12)14-11(16)5-17-7(2)15/h3-4H,5H2,1-2H3,(H,14,16)
Standard InChI Key: MNBCLKJNYTWVSE-UHFFFAOYSA-N
Associated Targets(non-human)
Pseudolysin 353 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 336.64 | Molecular Weight (Monoisotopic): 334.9382 | AlogP: 3.63 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.17 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.33 | CX Basic pKa: | CX LogP: 3.16 | CX LogD: 3.16 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.92 | Np Likeness Score: -1.69 |
References
| 1. Wagner S, Sommer R, Hinsberger S, Lu C, Hartmann RW, Empting M, Titz A.. (2016) Novel Strategies for the Treatment of Pseudomonas aeruginosa Infections., 59 (13): [PMID:26804741] [10.1021/acs.jmedchem.5b01698] |
Source
Source(1):