| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4104461
Max Phase: Preclinical
Molecular Formula: C22H18ClN3O4S
Molecular Weight: 455.92
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(Cl)c(C)c3)c(C#N)c2)cc1
Standard InChI: InChI=1S/C22H18ClN3O4S/c1-14-11-19(6-9-21(14)23)30-22-10-5-18(12-16(22)13-24)26-31(28,29)20-7-3-17(4-8-20)25-15(2)27/h3-12,26H,1-2H3,(H,25,27)
Standard InChI Key: NXHZQQDDJBSHOJ-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: 455.92 | Molecular Weight (Monoisotopic): 455.0707 | AlogP: 5.07 | #Rotatable Bonds: 6 |
| Polar Surface Area: 108.29 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.97 | CX Basic pKa: | CX LogP: 4.17 | CX LogD: 4.08 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.54 | Np Likeness Score: -1.76 |
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):