| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5288514
Max Phase: Preclinical
Molecular Formula: C21H19ClN2O4
Molecular Weight: 398.85
Associated Items:
Representations
Canonical SMILES: O=C(CNc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1)N[C@H]1CCOC1=O
Standard InChI: InChI=1S/C21H19ClN2O4/c22-16-6-1-14(2-7-16)3-10-19(25)15-4-8-17(9-5-15)23-13-20(26)24-18-11-12-28-21(18)27/h1-10,18,23H,11-13H2,(H,24,26)/b10-3+/t18-/m0/s1
Standard InChI Key: YKVMKXMKMZIZQX-IZHJOOQXSA-N
Associated Targets(non-human)
Transcriptional activator protein lasR 432 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: 398.85 | Molecular Weight (Monoisotopic): 398.1033 | AlogP: 3.08 | #Rotatable Bonds: 7 |
| Polar Surface Area: 84.50 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.90 | CX Basic pKa: 1.35 | CX LogP: 2.59 | CX LogD: 2.59 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.43 | Np Likeness Score: -0.74 |
References
| 1. Ampomah-Wireko M, Luo C, Cao Y, Wang H, Nininahazwe L, Wu C.. (2021) Chemical probe of AHL modulators on quorum sensing in Gram-Negative Bacteria and as antiproliferative agents: A review., 226 [PMID:34626877] [10.1016/j.ejmech.2021.113864] |
Source
Source(1):