| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270091
Max Phase: Preclinical
Molecular Formula: C27H31NO10
Molecular Weight: 529.54
Associated Items:
Representations
Canonical SMILES: CC(=O)OC[C@@](C)(OC(C)=O)[C@@H]1C[C@@H]2[C@H](O)c3c(cc(-c4cccnc4)oc3=O)O[C@@]2(C)[C@H](OC(C)=O)C1
Standard InChI: InChI=1S/C27H31NO10/c1-14(29)34-13-26(4,37-16(3)31)18-9-19-24(32)23-21(38-27(19,5)22(10-18)35-15(2)30)11-20(36-25(23)33)17-7-6-8-28-12-17/h6-8,11-12,18-19,22,24,32H,9-10,13H2,1-5H3/t18-,19-,22-,24+,26-,27-/m1/s1
Standard InChI Key: NIGGKHQHUNJNPM-GLIUTLDMSA-N
Associated Targets(Human)
Acyl coenzyme A:cholesterol acyltransferase 2 288 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: 529.54 | Molecular Weight (Monoisotopic): 529.1948 | AlogP: 2.73 | #Rotatable Bonds: 6 |
| Polar Surface Area: 151.46 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.86 | CX Basic pKa: 4.21 | CX LogP: 0.11 | CX LogD: 0.11 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.43 | 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):