| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2298673
Max Phase: Preclinical
Molecular Formula: C16H24N4O2
Molecular Weight: 304.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(=O)oc2cc(NCCN(CCN)CCN)ccc12
Standard InChI: InChI=1S/C16H24N4O2/c1-12-10-16(21)22-15-11-13(2-3-14(12)15)19-6-9-20(7-4-17)8-5-18/h2-3,10-11,19H,4-9,17-18H2,1H3
Standard InChI Key: AOLVSWDHNWQXPJ-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: 304.39 | Molecular Weight (Monoisotopic): 304.1899 | AlogP: 0.73 | #Rotatable Bonds: 8 |
| Polar Surface Area: 97.52 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.68 | CX LogP: -0.02 | CX LogD: -3.90 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.62 | Np Likeness Score: -0.80 |
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):