ID: ALA4249263
Chembl Id: CHEMBL4249263
PubChem CID: 22666149
Max Phase: Preclinical
Molecular Formula: C26H31F3N2O2S
Molecular Weight: 492.61
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2cc(C(F)(F)F)ccc2o1
Standard InChI: InChI=1S/C26H31F3N2O2S/c1-16(2)19-9-8-10-20(17(3)4)24(19)31-23(32)11-6-5-7-14-34-25-30-21-15-18(26(27,28)29)12-13-22(21)33-25/h8-10,12-13,15-17H,5-7,11,14H2,1-4H3,(H,31,32)
Standard InChI Key: WGPPUYGJOSFLON-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: 492.61 | Molecular Weight (Monoisotopic): 492.2058 | AlogP: 8.38 | #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: 8.22 | CX LogD: 8.22 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.23 | Np Likeness Score: -1.35 |
| 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] |
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