| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA408078
Max Phase: Preclinical
Molecular Formula: C17H22N2O5
Molecular Weight: 334.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)Nc1ccc(CC(=O)N[C@H]2CCOC2=O)cc1
Standard InChI: InChI=1S/C17H22N2O5/c1-17(2,3)24-16(22)18-12-6-4-11(5-7-12)10-14(20)19-13-8-9-23-15(13)21/h4-7,13H,8-10H2,1-3H3,(H,18,22)(H,19,20)/t13-/m0/s1
Standard InChI Key: IWYAUOXXVNIXMN-ZDUSSCGKSA-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: 334.37 | Molecular Weight (Monoisotopic): 334.1529 | AlogP: 2.01 | #Rotatable Bonds: 4 |
| Polar Surface Area: 93.73 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.80 | CX Basic pKa: | CX LogP: 1.66 | CX LogD: 1.66 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.82 | Np Likeness Score: -0.88 |
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):