| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1269650
Max Phase: Preclinical
Molecular Formula: C15H14N2OS
Molecular Weight: 270.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSc1ccc(Nc2nc3cc(C)ccc3o2)cc1
Standard InChI: InChI=1S/C15H14N2OS/c1-10-3-8-14-13(9-10)17-15(18-14)16-11-4-6-12(19-2)7-5-11/h3-9H,1-2H3,(H,16,17)
Standard InChI Key: GUNWAIFOGUMWBW-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: 270.36 | Molecular Weight (Monoisotopic): 270.0827 | AlogP: 4.60 | #Rotatable Bonds: 3 |
| Polar Surface Area: 38.06 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.36 | CX Basic pKa: 0.20 | CX LogP: 4.59 | CX LogD: 4.59 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.71 | Np Likeness Score: -1.78 |
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):