ID: ALA3754036
Chembl Id: CHEMBL3754036
PubChem CID: 2796389
Max Phase: Preclinical
Molecular Formula: C11H12N2OS
Molecular Weight: 220.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Cc1ccccc1)NC1=NCCS1
Standard InChI: InChI=1S/C11H12N2OS/c14-10(13-11-12-6-7-15-11)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13,14)
Standard InChI Key: KGFKAKZVVFAGSR-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: 220.30 | Molecular Weight (Monoisotopic): 220.0670 | AlogP: 1.45 | #Rotatable Bonds: 2 |
| 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: 10.95 | CX Basic pKa: 5.80 | CX LogP: 1.97 | CX LogD: 1.96 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.82 | Np Likeness Score: -1.53 |
| 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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