| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4249612
Max Phase: Preclinical
Molecular Formula: C25H28N4OS
Molecular Weight: 432.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cnn(CCCCC[S@+]([O-])c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1C
Standard InChI: InChI=1S/C25H28N4OS/c1-19-18-26-29(20(19)2)16-10-5-11-17-31(30)25-27-23(21-12-6-3-7-13-21)24(28-25)22-14-8-4-9-15-22/h3-4,6-9,12-15,18H,5,10-11,16-17H2,1-2H3,(H,27,28)/t31-/m0/s1
Standard InChI Key: HNHRKQPELSOPME-HKBQPEDESA-N
Associated Targets(non-human)
Acyl coenzyme A:cholesterol acyltransferase 1 295 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 432.59 | Molecular Weight (Monoisotopic): 432.1984 | AlogP: 5.54 | #Rotatable Bonds: 9 |
| Polar Surface Area: 69.56 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.91 | CX Basic pKa: 2.56 | CX LogP: 4.99 | CX LogD: 4.99 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.28 | Np Likeness Score: -0.89 |
References
| 1. Shibuya K, Kawamine K, Miura T, Ozaki C, Edano T, Mizuno K, Yoshinaka Y, Tsunenari Y.. (2018) Design, synthesis and pharmacology of aortic-selective acyl-CoA: Cholesterol O-acyltransferase (ACAT/SOAT) inhibitors., 26 (14): [PMID:29945757] [10.1016/j.bmc.2018.06.024] |
Source
Source(1):