| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4101871
Max Phase: Preclinical
Molecular Formula: C24H19FN2O4S
Molecular Weight: 450.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc4ccccc4c3)c(F)c2)cc1
Standard InChI: InChI=1S/C24H19FN2O4S/c1-16(28)26-19-7-11-22(12-8-19)32(29,30)27-20-9-13-24(23(25)15-20)31-21-10-6-17-4-2-3-5-18(17)14-21/h2-15,27H,1H3,(H,26,28)
Standard InChI Key: IEKKABZXQQOCDF-UHFFFAOYSA-N
Associated Targets(Human)
LDL-associated phospholipase A2 1338 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: 450.49 | Molecular Weight (Monoisotopic): 450.1050 | AlogP: 5.53 | #Rotatable Bonds: 6 |
| Polar Surface Area: 84.50 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.88 | CX Basic pKa: | CX LogP: 4.33 | CX LogD: 4.22 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.40 | Np Likeness Score: -1.47 |
References
| 1. Liu Q, Huang F, Yuan X, Wang K, Zou Y, Shen J, Xu Y.. (2017) Structure-Guided Discovery of Novel, Potent, and Orally Bioavailable Inhibitors of Lipoprotein-Associated Phospholipase A2., 60 (24): [PMID:29193967] [10.1021/acs.jmedchem.7b01530] |
Source
Source(1):