| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA173933
Max Phase: Preclinical
Molecular Formula: C26H23NO4
Molecular Weight: 413.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=Cc1ccc([C@@H]2[C@@H](CCCc3ccc(O)cc3)C(=O)N2c2ccc(C=O)cc2)cc1
Standard InChI: InChI=1S/C26H23NO4/c28-16-19-4-10-21(11-5-19)25-24(3-1-2-18-8-14-23(30)15-9-18)26(31)27(25)22-12-6-20(17-29)7-13-22/h4-17,24-25,30H,1-3H2/t24-,25-/m1/s1
Standard InChI Key: RKUJXHCCZBZNMI-JWQCQUIFSA-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: 413.47 | Molecular Weight (Monoisotopic): 413.1627 | AlogP: 4.74 | #Rotatable Bonds: 8 |
| Polar Surface Area: 74.68 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.31 | CX Basic pKa: | CX LogP: 4.93 | CX LogD: 4.93 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.43 | Np Likeness Score: 0.33 |
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):