ID: ALA284952
Chembl Id: CHEMBL284952
PubChem CID: 10732385
Max Phase: Preclinical
Molecular Formula: C18H16N2O2
Molecular Weight: 292.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc(-c2nc(C3OCCO3)[nH]c2-c2ccccc2)cc1
Standard InChI: InChI=1S/C18H16N2O2/c1-3-7-13(8-4-1)15-16(14-9-5-2-6-10-14)20-17(19-15)18-21-11-12-22-18/h1-10,18H,11-12H2,(H,19,20)
Standard InChI Key: LQICXRNBJXHQRX-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: 292.34 | Molecular Weight (Monoisotopic): 292.1212 | AlogP: 3.79 | #Rotatable Bonds: 3 |
| Polar Surface Area: 47.14 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.96 | CX Basic pKa: 3.85 | CX LogP: 3.59 | CX LogD: 3.59 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.80 | Np Likeness Score: -0.49 |
| 1. Astles PC, Ashton MJ, Bridge AW, Harris NV, Hart TW, Parrott DP, Porter B, Riddell D, Smith C, Williams RJ.. (1996) Acyl-CoA:Cholesterol O-acyltransferase (ACAT) inhibitors. 2. 2-(1,3-Dioxan-2-yl)-4,5-diphenyl-1H-imidazoles as potent inhibitors of ACAT., 39 (7): [PMID:8691472] [10.1021/jm9505876] |
| 2. Wu YJ, Meanwell NA.. (2021) Geminal Diheteroatomic Motifs: Some Applications of Acetals, Ketals, and Their Sulfur and Nitrogen Homologues in Medicinal Chemistry and Drug Design., 64 (14.0): [PMID:34213340] [10.1021/acs.jmedchem.1c00790] |
Source(1):
