| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA244478
Max Phase: Preclinical
Molecular Formula: C29H33NO6
Molecular Weight: 491.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(CC(=O)O)ccc1OCCCCOc1ccc(CC(=O)NCCc2ccccc2)cc1
Standard InChI: InChI=1S/C29H33NO6/c1-34-27-19-24(21-29(32)33)11-14-26(27)36-18-6-5-17-35-25-12-9-23(10-13-25)20-28(31)30-16-15-22-7-3-2-4-8-22/h2-4,7-14,19H,5-6,15-18,20-21H2,1H3,(H,30,31)(H,32,33)
Standard InChI Key: FTXWLASCJXTDDJ-UHFFFAOYSA-N
Associated Targets(Human)
Leukotriene B4 receptor 773 Activities
Associated Targets(non-human)
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 491.58 | Molecular Weight (Monoisotopic): 491.2308 | AlogP: 4.46 | #Rotatable Bonds: 15 |
| Polar Surface Area: 94.09 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.85 | CX Basic pKa: | CX LogP: 4.58 | CX LogD: 1.35 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.30 | Np Likeness Score: -0.50 |
References
| 1. Junek R, Brůnová B, Kverka M, Panajotová V, Jandera A, Kuchar M.. (2007) Antileukotrienic N-arylethyl-2-arylacetamides in the treatment of ulcerative colitis., 42 (8): [PMID:17448575] [10.1016/j.ejmech.2007.01.014] |
Source
Source(1):