| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA242157
Max Phase: Preclinical
Molecular Formula: C29H32BrNO5
Molecular Weight: 554.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(CCc1ccc(Br)cc1)C(=O)Cc1ccc(OCCCCOc2ccc(CC(=O)O)cc2)cc1
Standard InChI: InChI=1S/C29H32BrNO5/c1-31(17-16-22-4-10-25(30)11-5-22)28(32)20-23-6-12-26(13-7-23)35-18-2-3-19-36-27-14-8-24(9-15-27)21-29(33)34/h4-15H,2-3,16-21H2,1H3,(H,33,34)
Standard InChI Key: LJDZGTWVLZQELD-UHFFFAOYSA-N
Associated Targets(Human)
Leukotriene B4 receptor 773 Activities
Associated Targets(non-human)
Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 554.48 | Molecular Weight (Monoisotopic): 553.1464 | AlogP: 5.56 | #Rotatable Bonds: 14 |
| Polar Surface Area: 76.07 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.07 | CX Basic pKa: | CX LogP: 5.73 | CX LogD: 2.61 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.26 | 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):