| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1269727
Max Phase: Preclinical
Molecular Formula: C14H11BrN2O2
Molecular Weight: 319.16
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2oc(Nc3cccc(Br)c3)nc2c1
Standard InChI: InChI=1S/C14H11BrN2O2/c1-18-11-5-6-13-12(8-11)17-14(19-13)16-10-4-2-3-9(15)7-10/h2-8H,1H3,(H,16,17)
Standard InChI Key: ACSVVIUPZPFHSQ-UHFFFAOYSA-N
Associated Targets(non-human)
Arachidonate 5-lipoxygenase 121 Activities
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: 319.16 | Molecular Weight (Monoisotopic): 318.0004 | AlogP: 4.34 | #Rotatable Bonds: 3 |
| Polar Surface Area: 47.29 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.69 | CX Basic pKa: 0.17 | CX LogP: 4.06 | CX LogD: 4.05 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.78 | Np Likeness Score: -1.42 |
References
| 1. Song H, Oh SR, Lee HK, Han G, Kim JH, Chang HW, Doh KE, Rhee HK, Choo HY.. (2010) Synthesis and evaluation of benzoxazole derivatives as 5-lipoxygenase inhibitors., 18 (21): [PMID:20870413] [10.1016/j.bmc.2010.08.047] |
Source
Source(1):