| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4520720
Max Phase: Preclinical
Molecular Formula: C22H25N5O2
Molecular Weight: 391.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1nn(C)cc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)c1ccc(-c2cc[nH]n2)cc1
Standard InChI: InChI=1S/C22H25N5O2/c1-14-20(13-27(2)26-14)24-22(29)18-6-4-3-5-17(18)21(28)16-9-7-15(8-10-16)19-11-12-23-25-19/h7-13,17-18H,3-6H2,1-2H3,(H,23,25)(H,24,29)/t17-,18-/m0/s1
Standard InChI Key: BQHSTPGWZQFYTH-ROUUACIJSA-N
Associated Targets(Human)
5-lipoxygenase activating protein 3184 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 391.48 | Molecular Weight (Monoisotopic): 391.2008 | AlogP: 3.75 | #Rotatable Bonds: 5 |
| Polar Surface Area: 92.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.11 | CX Basic pKa: 2.78 | CX LogP: 3.20 | CX LogD: 3.20 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.65 | Np Likeness Score: -1.52 |
References
| 1. Lemurell M, Ulander J, Emtenäs H, Winiwarter S, Broddefalk J, Swanson M, Hayes MA, Prieto Garcia L, Westin Eriksson A, Meuller J, Cassel J, Saarinen G, Yuan ZQ, Löfberg C, Karlsson S, Sundqvist M, Whatling C.. (2019) Novel Chemical Series of 5-Lipoxygenase-Activating Protein Inhibitors for Treatment of Coronary Artery Disease., 62 (9): [PMID:30929436] [10.1021/acs.jmedchem.8b02012] |
Source
Source(1):