| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA241946
Max Phase: Preclinical
Molecular Formula: C30H35NO5
Molecular Weight: 489.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(CCN(C)C(=O)Cc2ccc(OCCCCOc3ccc(CC(=O)O)cc3)cc2)cc1
Standard InChI: InChI=1S/C30H35NO5/c1-23-5-7-24(8-6-23)17-18-31(2)29(32)21-25-9-13-27(14-10-25)35-19-3-4-20-36-28-15-11-26(12-16-28)22-30(33)34/h5-16H,3-4,17-22H2,1-2H3,(H,33,34)
Standard InChI Key: AYZWGSZIOOWMDI-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: 489.61 | Molecular Weight (Monoisotopic): 489.2515 | AlogP: 5.10 | #Rotatable Bonds: 14 |
| Polar Surface Area: 76.07 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.07 | CX Basic pKa: | CX LogP: 5.48 | CX LogD: 2.36 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.32 | Np Likeness Score: -0.63 |
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):