| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5283833
Max Phase: Preclinical
Molecular Formula: C37H51NO8
Molecular Weight: 637.81
Associated Items:
Representations
Canonical SMILES: CC(C)=C[C@H]1O[C@H]2[C@H]3O[C@@]34[C@H](CC[C@@]3(C)[C@@]4(O)CC[C@H]4C[C@@]5(O)c6c(CC7OC7(C)C)cccc6N[C@@]5(O)[C@@]43C)O[C@@H]2C(C)(C)O1
Standard InChI: InChI=1S/C37H51NO8/c1-19(2)16-25-43-27-28(31(5,6)45-25)42-23-13-14-32(7)33(8)21(12-15-35(32,40)36(23)29(27)46-36)18-34(39)26-20(17-24-30(3,4)44-24)10-9-11-22(26)38-37(33,34)41/h9-11,16,21,23-25,27-29,38-41H,12-15,17-18H2,1-8H3/t21-,23-,24?,25-,27+,28-,29+,32+,33-,34+,35-,36-,37+/m0/s1
Standard InChI Key: PYSWWYGVLWQSNR-QWIUXTLFSA-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 |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 637.81 | Molecular Weight (Monoisotopic): 637.3615 | AlogP: 4.45 | #Rotatable Bonds: 3 |
| Polar Surface Area: 125.47 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.97 | CX Basic pKa: | CX LogP: 4.57 | CX LogD: 4.57 |
| Aromatic Rings: 1 | Heavy Atoms: 46 | QED Weighted: 0.28 | Np Likeness Score: 1.77 |
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):