ID: ALA3754531
Chembl Id: CHEMBL3754531
PubChem CID: 53979108
Max Phase: Preclinical
Molecular Formula: C15H21NO2
Molecular Weight: 247.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCOc1ccc(C2=NCCO2)cc1
Standard InChI: InChI=1S/C15H21NO2/c1-2-3-4-5-11-17-14-8-6-13(7-9-14)15-16-10-12-18-15/h6-9H,2-5,10-12H2,1H3
Standard InChI Key: FTFRPARVGSBALM-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 247.34 | Molecular Weight (Monoisotopic): 247.1572 | AlogP: 3.42 | #Rotatable Bonds: 7 |
| Polar Surface Area: 30.82 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.99 | CX LogP: 3.86 | CX LogD: 3.86 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.69 | Np Likeness Score: -0.33 |
| 1. Bucio-Cano A, Reyes-Arellano A, Correa-Basurto J, Bello M, Torres-Jaramillo J, Salgado-Zamora H, Curiel-Quesada E, Peralta-Cruz J, Avila-Sorrosa A.. (2015) Targeting quorum sensing by designing azoline derivatives to inhibit the N-hexanoyl homoserine lactone-receptor CviR: Synthesis as well as biological and theoretical evaluations., 23 (24): [PMID:26654469] [10.1016/j.bmc.2015.10.046] |
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