| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2298678
Max Phase: Preclinical
Molecular Formula: C12H10N2O3
Molecular Weight: 230.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=NC(c2cc(=O)oc3ccccc23)NO1
Standard InChI: InChI=1S/C12H10N2O3/c1-7-13-12(14-17-7)9-6-11(15)16-10-5-3-2-4-8(9)10/h2-6,12,14H,1H3
Standard InChI Key: RVXGNGFSNMTXIK-UHFFFAOYSA-N
Associated Targets(non-human)
Seed lipoxygenase-1 463 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: 230.22 | Molecular Weight (Monoisotopic): 230.0691 | AlogP: 1.74 | #Rotatable Bonds: 1 |
| Polar Surface Area: 63.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.87 | CX Basic pKa: | CX LogP: 1.34 | CX LogD: 1.34 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.76 | Np Likeness Score: 0.10 |
References
| 1. Bansal Y, Sethi P, Bansal G. (2013) Coumarin: a potential nucleus for anti-inflammatory molecules, 22 (7): [10.1007/s00044-012-0321-6] |
Source
Source(1):