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ID: ALA417493
Max Phase: Preclinical
Molecular Formula: C21H22N2
Molecular Weight: 302.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(-c2nc(C3CCCCC3)[nH]c2-c2ccccc2)cc1
Standard InChI: InChI=1S/C21H22N2/c1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)23-21(22-19)18-14-8-3-9-15-18/h1-2,4-7,10-13,18H,3,8-9,14-15H2,(H,22,23)
Standard InChI Key: LDMYJRJLSGLBHW-UHFFFAOYSA-N
Associated Targets(Human)
HeLa 62764 Activities
Associated Targets(non-human)
Acyl coenzyme A:cholesterol acyltransferase 1 2344 Activities
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Plasmodium falciparum 966862 Activities
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Hemozoin 239 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 302.42 | Molecular Weight (Monoisotopic): 302.1783 | AlogP: 5.79 | #Rotatable Bonds: 3 |
| Polar Surface Area: 28.68 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.90 | CX Basic pKa: 5.81 | CX LogP: 5.69 | CX LogD: 5.68 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.65 | Np Likeness Score: -0.63 |
References
| 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. Veale, Clinton G. L., Jayram, Janeeka, Naidoo, Shivani, Laming, Dustin, Swart, Tarryn, Olivier, Tania, Akerman, Matthew P., de Villiers, Katherine A., Hoppe, Heinrich C., Jeena, Vineet. (2020) Insights into structural and physicochemical properties required for beta-hematin inhibition of privileged triarylimidazoles, 11 (1): [PMID:33479606] [10.1039/c9md00468h] |
| 3. 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
Source(1):