ID: ALA33288
Chembl Id: CHEMBL33288
PubChem CID: 44281056
Max Phase: Preclinical
Molecular Formula: C20H20N2O
Molecular Weight: 304.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc(-c2nc(C3CCCCO3)[nH]c2-c2ccccc2)cc1
Standard InChI: InChI=1S/C20H20N2O/c1-3-9-15(10-4-1)18-19(16-11-5-2-6-12-16)22-20(21-18)17-13-7-8-14-23-17/h1-6,9-12,17H,7-8,13-14H2,(H,21,22)
Standard InChI Key: PQUPCWQOHLQDSH-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: 304.39 | Molecular Weight (Monoisotopic): 304.1576 | AlogP: 4.99 | #Rotatable Bonds: 3 |
| Polar Surface Area: 37.91 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.64 | CX Basic pKa: 4.51 | CX LogP: 4.47 | CX LogD: 4.47 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.74 | Np Likeness Score: -0.66 |
| 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] |
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