| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5284960
Max Phase: Preclinical
Molecular Formula: C27H30N4O2
Molecular Weight: 442.56
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)n(CCC[C@H]2CO[C@@H](c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)OC2)n1
Standard InChI: InChI=1S/C27H30N4O2/c1-19-16-20(2)31(30-19)15-9-10-21-17-32-27(33-18-21)26-28-24(22-11-5-3-6-12-22)25(29-26)23-13-7-4-8-14-23/h3-8,11-14,16,21,27H,9-10,15,17-18H2,1-2H3,(H,28,29)/t21-,27+
Standard InChI Key: BIZMDYNVJVLPPY-ZSQTZEJBSA-N
Associated Targets(Human)
Acyl coenzyme A:cholesterol acyltransferase 1 857 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 442.56 | Molecular Weight (Monoisotopic): 442.2369 | AlogP: 5.70 | #Rotatable Bonds: 7 |
| Polar Surface Area: 64.96 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.96 | CX Basic pKa: 4.01 | CX LogP: 4.83 | CX LogD: 4.83 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.40 | Np Likeness Score: -0.96 |
References
| 1. 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):