| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5276132
Max Phase: Preclinical
Molecular Formula: C35H46N4O5
Molecular Weight: 602.78
Associated Items:
Representations
Canonical SMILES: CCCC[C@H](C)[C@H]1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]([C@@H](C)CC)C(=O)O1
Standard InChI: InChI=1S/C35H46N4O5/c1-5-7-13-23(4)30-20-31(40)37-29(19-25-21-36-27-17-12-11-16-26(25)27)33(41)38-28(18-24-14-9-8-10-15-24)34(42)39-32(22(3)6-2)35(43)44-30/h8-12,14-17,21-23,28-30,32,36H,5-7,13,18-20H2,1-4H3,(H,37,40)(H,38,41)(H,39,42)/t22-,23-,28-,29-,30+,32+/m0/s1
Standard InChI Key: UJWGEVYNZAXJKW-PIKUZRJESA-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: Yes | 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: 602.78 | Molecular Weight (Monoisotopic): 602.3468 | AlogP: 4.60 | #Rotatable Bonds: 10 |
| Polar Surface Area: 129.39 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.92 | CX Basic pKa: | CX LogP: 5.63 | CX LogD: 5.63 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.25 | Np Likeness Score: 1.29 |
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):