| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1269906
Max Phase: Preclinical
Molecular Formula: C15H13N3O3
Molecular Weight: 283.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1ccc(Nc2nc3cc([N+](=O)[O-])ccc3o2)cc1
Standard InChI: InChI=1S/C15H13N3O3/c1-2-10-3-5-11(6-4-10)16-15-17-13-9-12(18(19)20)7-8-14(13)21-15/h3-9H,2H2,1H3,(H,16,17)
Standard InChI Key: SVKNZNJQNIQHJH-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: 283.29 | Molecular Weight (Monoisotopic): 283.0957 | AlogP: 4.04 | #Rotatable Bonds: 4 |
| Polar Surface Area: 81.20 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.05 | CX Basic pKa: | CX LogP: 4.34 | CX LogD: 4.34 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.58 | Np Likeness Score: -1.73 |
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):