| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4248447
Max Phase: Preclinical
Molecular Formula: C24H18ClN5
Molecular Weight: 411.90
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc2c(c1)nc(NCc1ccc3[nH]ccc3c1)n2Cc1ccccc1Cl
Standard InChI: InChI=1S/C24H18ClN5/c25-20-4-2-1-3-19(20)15-30-23-8-6-16(13-26)12-22(23)29-24(30)28-14-17-5-7-21-18(11-17)9-10-27-21/h1-12,27H,14-15H2,(H,28,29)
Standard InChI Key: JGCJGFQQOYONDS-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: 411.90 | Molecular Weight (Monoisotopic): 411.1251 | AlogP: 5.70 | #Rotatable Bonds: 5 |
| Polar Surface Area: 69.43 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.88 | CX LogP: 5.65 | CX LogD: 5.64 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.39 | Np Likeness Score: -1.80 |
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):