ID: ALA4249719
Chembl Id: CHEMBL4249719
PubChem CID: 22666122
Max Phase: Preclinical
Molecular Formula: C26H34N2O2S
Molecular Weight: 438.64
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc2nc(SCCCCCC(=O)Nc3c(C(C)C)cccc3C(C)C)oc2c1
Standard InChI: InChI=1S/C26H34N2O2S/c1-17(2)20-10-9-11-21(18(3)4)25(20)28-24(29)12-7-6-8-15-31-26-27-22-14-13-19(5)16-23(22)30-26/h9-11,13-14,16-18H,6-8,12,15H2,1-5H3,(H,28,29)
Standard InChI Key: KWZSJCJDXKWSLT-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 438.64 | Molecular Weight (Monoisotopic): 438.2341 | AlogP: 7.67 | #Rotatable Bonds: 10 |
| Polar Surface Area: 55.13 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 7.86 | CX LogD: 7.86 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.26 | Np Likeness Score: -1.25 |
| 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(1):
