| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1269704
Max Phase: Preclinical
Molecular Formula: C15H14N2O2
Molecular Weight: 254.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(Nc2nc3cc(C)ccc3o2)c1
Standard InChI: InChI=1S/C15H14N2O2/c1-10-6-7-14-13(8-10)17-15(19-14)16-11-4-3-5-12(9-11)18-2/h3-9H,1-2H3,(H,16,17)
Standard InChI Key: NRLPEHVBZURFCW-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: 254.29 | Molecular Weight (Monoisotopic): 254.1055 | AlogP: 3.89 | #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: 10.58 | CX Basic pKa: 0.10 | CX LogP: 3.80 | CX LogD: 3.80 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.77 | Np Likeness Score: -1.60 |
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):