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ID: ALA5284134
Max Phase: Preclinical
Molecular Formula: C23H26O5
Molecular Weight: 382.46
Associated Items:
Representations
Canonical SMILES: CC(C)=CCc1ccc(O)c(C(=O)c2c(O)cc(C)cc2C(=O)C(C)C)c1O
Standard InChI: InChI=1S/C23H26O5/c1-12(2)6-7-15-8-9-17(24)20(22(15)27)23(28)19-16(21(26)13(3)4)10-14(5)11-18(19)25/h6,8-11,13,24-25,27H,7H2,1-5H3
Standard InChI Key: YYPXPFQWFRXFCA-UHFFFAOYSA-N
Associated Targets(Human)
Acyl coenzyme A:cholesterol acyltransferase 1 857 Activities
Acyl coenzyme A:cholesterol acyltransferase 2 288 Activities
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Associated Targets(non-human)
Sterol O-acyltransferase 1 51 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Sterol O-acyltransferase 2 51 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 382.46 | Molecular Weight (Monoisotopic): 382.1780 | AlogP: 4.69 | #Rotatable Bonds: 6 |
| Polar Surface Area: 94.83 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.47 | CX Basic pKa: | CX LogP: 7.52 | CX LogD: 6.08 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.50 | Np Likeness Score: 1.24 |
References
| 1. Bhattacharjee P, Rutland N, Iyer MR.. (2022) Targeting Sterol O-Acyltransferase/Acyl-CoA:Cholesterol Acyltransferase (ACAT): A Perspective on Small-Molecule Inhibitors and Their Therapeutic Potential., 65 (24.0): [PMID:36473091] [10.1021/acs.jmedchem.2c01265] |
Source
Source(1):