| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4249908
Max Phase: Preclinical
Molecular Formula: C28H22ClN5
Molecular Weight: 463.97
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc2c(c1)nc(CCc1ccc(-c3ccc(N)nc3)cc1)n2Cc1ccccc1Cl
Standard InChI: InChI=1S/C28H22ClN5/c29-24-4-2-1-3-23(24)18-34-26-12-7-20(16-30)15-25(26)33-28(34)14-8-19-5-9-21(10-6-19)22-11-13-27(31)32-17-22/h1-7,9-13,15,17H,8,14,18H2,(H2,31,32)
Standard InChI Key: SDBPCACWISQKNM-UHFFFAOYSA-N
Associated Targets(Human)
5-lipoxygenase activating protein 3184 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: 463.97 | Molecular Weight (Monoisotopic): 463.1564 | AlogP: 6.04 | #Rotatable Bonds: 6 |
| Polar Surface Area: 80.52 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.37 | CX LogP: 6.26 | CX LogD: 6.23 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.33 | Np Likeness Score: -1.39 |
References
| 1. Gür ZT, Çalışkan B, Garscha U, Olgaç A, Schubert US, Gerstmeier J, Werz O, Banoglu E.. (2018) Identification of multi-target inhibitors of leukotriene and prostaglandin E2 biosynthesis by structural tuning of the FLAP inhibitor BRP-7., 150 [PMID:29597170] [10.1016/j.ejmech.2018.03.045] |
Source
Source(1):