| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5285975
Max Phase: Preclinical
Molecular Formula: C37H51NO9
Molecular Weight: 653.81
Associated Items:
Representations
Canonical SMILES: CC(C)=C[C@H]1O[C@H]2[C@H]3O[C@@]34[C@@H](O[C@@H]2C(C)(C)O1)[C@H](O)C[C@@]1(C)[C@@]4(O)CC[C@H]2C[C@@]3(O)c4c(CC5OC5(C)C)cccc4N[C@@]3(O)[C@@]21C
Standard InChI: InChI=1S/C37H51NO9/c1-18(2)14-24-43-26-28(31(5,6)46-24)44-27-22(39)17-32(7)33(8)20(12-13-35(32,41)36(27)29(26)47-36)16-34(40)25-19(15-23-30(3,4)45-23)10-9-11-21(25)38-37(33,34)42/h9-11,14,20,22-24,26-29,38-42H,12-13,15-17H2,1-8H3/t20-,22+,23?,24-,26+,27-,28-,29+,32+,33-,34+,35-,36-,37+/m0/s1
Standard InChI Key: IDILDTWSMXAWQK-OYSVWAFASA-N
Associated Targets(Human)
Acyl coenzyme A:cholesterol acyltransferase 1 857 Activities
Acyl coenzyme A:cholesterol acyltransferase 2 288 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 653.81 | Molecular Weight (Monoisotopic): 653.3564 | AlogP: 3.42 | #Rotatable Bonds: 3 |
| Polar Surface Area: 145.70 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.97 | CX Basic pKa: | CX LogP: 3.50 | CX LogD: 3.50 |
| Aromatic Rings: 1 | Heavy Atoms: 47 | QED Weighted: 0.24 | Np Likeness Score: 1.69 |
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):