| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4647690
Max Phase: Preclinical
Molecular Formula: C14H18O3
Molecular Weight: 234.29
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCC(O)CC(=O)/C=C/c1ccc(O)cc1
Standard InChI: InChI=1S/C14H18O3/c1-2-3-13(16)10-14(17)9-6-11-4-7-12(15)8-5-11/h4-9,13,15-16H,2-3,10H2,1H3/b9-6+
Standard InChI Key: HZZKBTLTKOUWQV-RMKNXTFCSA-N
Associated Targets(non-human)
Regulatory protein RhlR 305 Activities
Pseudomonas aeruginosa 123386 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: Unknown | 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: 234.29 | Molecular Weight (Monoisotopic): 234.1256 | AlogP: 2.53 | #Rotatable Bonds: 6 |
| Polar Surface Area: 57.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.04 | CX Basic pKa: | CX LogP: 2.97 | CX LogD: 2.96 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.74 | Np Likeness Score: 1.41 |
References
| 1. Nam S, Ham SY, Kwon H, Kim HS, Moon S, Lee JH, Lim T, Son SH, Park HD, Byun Y.. (2020) Discovery and Characterization of Pure RhlR Antagonists against Pseudomonas aeruginosa Infections., 63 (15): [PMID:32696644] [10.1021/acs.jmedchem.0c00630] |
Source
Source(1):