| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA242158
Max Phase: Preclinical
Molecular Formula: C29H32BrNO6
Molecular Weight: 570.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(CC(=O)O)ccc1OCCCOc1ccc(CC(=O)N(C)CCc2ccc(Br)cc2)cc1
Standard InChI: InChI=1S/C29H32BrNO6/c1-31(15-14-21-4-9-24(30)10-5-21)28(32)19-22-6-11-25(12-7-22)36-16-3-17-37-26-13-8-23(20-29(33)34)18-27(26)35-2/h4-13,18H,3,14-17,19-20H2,1-2H3,(H,33,34)
Standard InChI Key: LMPIMRCCMVOYJH-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: 570.48 | Molecular Weight (Monoisotopic): 569.1413 | AlogP: 5.18 | #Rotatable Bonds: 14 |
| Polar Surface Area: 85.30 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.85 | CX Basic pKa: | CX LogP: 5.06 | CX LogD: 1.82 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.27 | Np Likeness Score: -0.65 |
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):