ID: ALA3752706
Chembl Id: CHEMBL3752706
PubChem CID: 85937399
Max Phase: Preclinical
Molecular Formula: C18H28N2O
Molecular Weight: 288.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCOc1ccc(C2=NCCN2)cc1
Standard InChI: InChI=1S/C18H28N2O/c1-2-3-4-5-6-7-8-15-21-17-11-9-16(10-12-17)18-19-13-14-20-18/h9-12H,2-8,13-15H2,1H3,(H,19,20)
Standard InChI Key: VUKZRWMYLBISCF-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 288.44 | Molecular Weight (Monoisotopic): 288.2202 | AlogP: 4.17 | #Rotatable Bonds: 10 |
| Polar Surface Area: 33.62 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.87 | CX LogP: 4.61 | CX LogD: 2.47 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.66 | Np Likeness Score: -0.35 |
| 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] |
Source(1):
