ID: ALA3752250
Chembl Id: CHEMBL3752250
PubChem CID: 4059701
Max Phase: Preclinical
Molecular Formula: C12H22N2OS
Molecular Weight: 242.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCC(=O)NC1=NCCS1
Standard InChI: InChI=1S/C12H22N2OS/c1-2-3-4-5-6-7-8-11(15)14-12-13-9-10-16-12/h2-10H2,1H3,(H,13,14,15)
Standard InChI Key: LLUPRMOXFYRHIO-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: 242.39 | Molecular Weight (Monoisotopic): 242.1453 | AlogP: 2.96 | #Rotatable Bonds: 7 |
| Polar Surface Area: 41.46 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.00 | CX Basic pKa: 5.94 | CX LogP: 3.51 | CX LogD: 3.49 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.70 | Np Likeness Score: -0.81 |
| 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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