| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA175016
Max Phase: Preclinical
Molecular Formula: C26H25NO3
Molecular Weight: 399.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc([C@@H]2[C@@H](/C=C/Cc3ccccc3)C(=O)N2c2ccc(OC)cc2)cc1
Standard InChI: InChI=1S/C26H25NO3/c1-29-22-15-11-20(12-16-22)25-24(10-6-9-19-7-4-3-5-8-19)26(28)27(25)21-13-17-23(30-2)18-14-21/h3-8,10-18,24-25H,9H2,1-2H3/b10-6+/t24-,25-/m1/s1
Standard InChI Key: DUUFPQAFYVZBMU-KNVUEABCSA-N
Associated Targets(non-human)
Sterol O-acyltransferase 1 43 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 399.49 | Molecular Weight (Monoisotopic): 399.1834 | AlogP: 5.21 | #Rotatable Bonds: 7 |
| Polar Surface Area: 38.77 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.13 | CX LogD: 5.13 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.40 | Np Likeness Score: 0.13 |
References
| 1. Clader JW.. (2004) The discovery of ezetimibe: a view from outside the receptor., 47 (1): [PMID:14695813] [10.1021/jm030283g] |
Source
Source(1):