ID: ALA33271
Chembl Id: CHEMBL33271
PubChem CID: 19900722
Max Phase: Preclinical
Molecular Formula: C19H18N2O2
Molecular Weight: 306.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc(-c2nc(C3OCCCO3)[nH]c2-c2ccccc2)cc1
Standard InChI: InChI=1S/C19H18N2O2/c1-3-8-14(9-4-1)16-17(15-10-5-2-6-11-15)21-18(20-16)19-22-12-7-13-23-19/h1-6,8-11,19H,7,12-13H2,(H,20,21)
Standard InChI Key: CNXLFTVZFHHHPX-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 306.36 | Molecular Weight (Monoisotopic): 306.1368 | AlogP: 4.18 | #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: 3.65 | CX LogD: 3.65 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.79 | Np Likeness Score: -0.57 |
| 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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