ID: ALA3754734
Chembl Id: CHEMBL3754734
PubChem CID: 82251501
Max Phase: Preclinical
Molecular Formula: C17H17N3O2
Molecular Weight: 295.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(COc1ccc(C2=NCCN2)cc1)Nc1ccccc1
Standard InChI: InChI=1S/C17H17N3O2/c21-16(20-14-4-2-1-3-5-14)12-22-15-8-6-13(7-9-15)17-18-10-11-19-17/h1-9H,10-12H2,(H,18,19)(H,20,21)
Standard InChI Key: VHHJMPXCBTTZEA-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: 295.34 | Molecular Weight (Monoisotopic): 295.1321 | AlogP: 2.05 | #Rotatable Bonds: 5 |
| Polar Surface Area: 62.72 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.58 | CX Basic pKa: 9.84 | CX LogP: 1.98 | CX LogD: -0.15 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.89 | Np Likeness Score: -1.38 |
| 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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