| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA366581
Max Phase: Preclinical
Molecular Formula: C25H23NO3
Molecular Weight: 385.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=Cc1ccc([C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c2ccc(O)cc2)cc1
Standard InChI: InChI=1S/C25H23NO3/c27-17-19-9-11-20(12-10-19)24-23(8-4-7-18-5-2-1-3-6-18)25(29)26(24)21-13-15-22(28)16-14-21/h1-3,5-6,9-17,23-24,28H,4,7-8H2/t23-,24-/m1/s1
Standard InChI Key: LMUBSMXBFKMIFW-DNQXCXABSA-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: 385.46 | Molecular Weight (Monoisotopic): 385.1678 | AlogP: 4.93 | #Rotatable Bonds: 7 |
| Polar Surface Area: 57.61 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.38 | CX Basic pKa: | CX LogP: 5.22 | CX LogD: 5.21 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.46 | Np Likeness Score: 0.30 |
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):