| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5275490
Max Phase: Preclinical
Molecular Formula: C27H33N3O2S
Molecular Weight: 463.65
Associated Items:
Representations
Canonical SMILES: c1ccc(-c2nc([C@H]3OC[C@@H](CCCCN4CCSCC4)CO3)[nH]c2-c2ccccc2)cc1
Standard InChI: InChI=1S/C27H33N3O2S/c1-3-10-22(11-4-1)24-25(23-12-5-2-6-13-23)29-26(28-24)27-31-19-21(20-32-27)9-7-8-14-30-15-17-33-18-16-30/h1-6,10-13,21,27H,7-9,14-20H2,(H,28,29)/t21-,27+
Standard InChI Key: UHHFXYUTIIVKOG-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: 463.65 | Molecular Weight (Monoisotopic): 463.2293 | AlogP: 5.62 | #Rotatable Bonds: 8 |
| Polar Surface Area: 50.38 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.96 | CX Basic pKa: 8.81 | CX LogP: 5.09 | CX LogD: 3.67 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.44 | Np Likeness Score: -0.62 |
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):