| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA441888
Max Phase: Preclinical
Molecular Formula: C17H21NO4
Molecular Weight: 303.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCc1ccc(C(=O)CCC(=O)N[C@H]2CCOC2=O)cc1
Standard InChI: InChI=1S/C17H21NO4/c1-2-3-12-4-6-13(7-5-12)15(19)8-9-16(20)18-14-10-11-22-17(14)21/h4-7,14H,2-3,8-11H2,1H3,(H,18,20)/t14-/m0/s1
Standard InChI Key: MMKGKMFJBOUBAN-AWEZNQCLSA-N
Associated Targets(non-human)
PhzR 76 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: 303.36 | Molecular Weight (Monoisotopic): 303.1471 | AlogP: 2.03 | #Rotatable Bonds: 7 |
| Polar Surface Area: 72.47 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.08 | CX Basic pKa: | CX LogP: 1.90 | CX LogD: 1.90 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.62 | Np Likeness Score: -0.50 |
References
| 1. Mattmann ME, Geske GD, Worzalla GA, Chandler JR, Sappington KJ, Greenberg EP, Blackwell HE.. (2008) Synthetic ligands that activate and inhibit a quorum-sensing regulator in Pseudomonas aeruginosa., 18 (10): [PMID:18083553] [10.1016/j.bmcl.2007.11.095] |
Source
Source(1):