| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2147000
Max Phase: Preclinical
Molecular Formula: C20H19NO2S
Molecular Weight: 337.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2ccc(Cn3ccc(=S)c(O)c3C)cc2)cc1
Standard InChI: InChI=1S/C20H19NO2S/c1-14-20(22)19(24)11-12-21(14)13-15-3-5-16(6-4-15)17-7-9-18(23-2)10-8-17/h3-12,22H,13H2,1-2H3
Standard InChI Key: UCDNZIDTIQVGNQ-UHFFFAOYSA-N
Associated Targets(non-human)
Pseudolysin 353 Activities
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: 337.44 | Molecular Weight (Monoisotopic): 337.1136 | AlogP: 4.96 | #Rotatable Bonds: 4 |
| Polar Surface Area: 34.39 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.22 | CX Basic pKa: | CX LogP: 4.72 | CX LogD: 4.72 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.68 | Np Likeness Score: -0.65 |
References
| 1. Garner AL, Struss AK, Fullagar JL, Agrawal A, Moreno AY, Cohen SM, Janda KD.. (2012) 3-Hydroxy-1-alkyl-2-methylpyridine-4(1H)-thiones: Inhibition of the Pseudomonas aeruginosa Virulence Factor LasB., 3 (8): [PMID:23181168] [10.1021/ml300128f] |
Source
Source(1):