| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4250880
Max Phase: Preclinical
Molecular Formula: C28H21ClN6
Molecular Weight: 476.97
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(Cc1ccc(-c2cnc(N)nc2)cc1)c1nc2cc(C#N)ccc2n1Cc1ccccc1Cl
Standard InChI: InChI=1S/C28H21ClN6/c1-18(12-19-6-9-21(10-7-19)23-15-32-28(31)33-16-23)27-34-25-13-20(14-30)8-11-26(25)35(27)17-22-4-2-3-5-24(22)29/h2-11,13,15-16H,1,12,17H2,(H2,31,32,33)
Standard InChI Key: VJNHFGGSHGJDJG-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: 476.97 | Molecular Weight (Monoisotopic): 476.1516 | AlogP: 5.90 | #Rotatable Bonds: 6 |
| Polar Surface Area: 93.41 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.29 | CX LogP: 6.23 | CX LogD: 6.23 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.33 | Np Likeness Score: -1.35 |
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):