| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA390458
Max Phase: Preclinical
Molecular Formula: C30H35NO6
Molecular Weight: 505.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(CC(=O)O)ccc1OCCCCOc1ccc(CC(=O)N(C)CCc2ccccc2)cc1
Standard InChI: InChI=1S/C30H35NO6/c1-31(17-16-23-8-4-3-5-9-23)29(32)21-24-10-13-26(14-11-24)36-18-6-7-19-37-27-15-12-25(22-30(33)34)20-28(27)35-2/h3-5,8-15,20H,6-7,16-19,21-22H2,1-2H3,(H,33,34)
Standard InChI Key: AMHXWOKORQAUOP-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 |
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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: 505.61 | Molecular Weight (Monoisotopic): 505.2464 | AlogP: 4.80 | #Rotatable Bonds: 15 |
| Polar Surface Area: 85.30 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.85 | CX Basic pKa: | CX LogP: 4.81 | CX LogD: 1.57 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.30 | Np Likeness Score: -0.59 |
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):