| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3326320
Max Phase: Preclinical
Molecular Formula: C16H12ClNO3
Molecular Weight: 301.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(-c2cc(=O)c3cc(Cl)ccc3o2)c1N
Standard InChI: InChI=1S/C16H12ClNO3/c1-20-14-4-2-3-10(16(14)18)15-8-12(19)11-7-9(17)5-6-13(11)21-15/h2-8H,18H2,1H3
Standard InChI Key: XRFMEUJKZXAVHQ-UHFFFAOYSA-N
Associated Targets(non-human)
Dual specificity mitogen-activated protein kinase kinase MEK1/2 15 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: 301.73 | Molecular Weight (Monoisotopic): 301.0506 | AlogP: 3.70 | #Rotatable Bonds: 2 |
| Polar Surface Area: 65.46 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.07 | CX LogP: 2.58 | CX LogD: 2.58 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.73 | Np Likeness Score: 0.13 |
References
| 1. Redwan IN, Dyrager C, Solano C, Fernández de Trocóniz G, Voisin L, Bliman D, Meloche S, Grøtli M.. (2014) Towards the development of chromone-based MEK1/2 modulators., 85 [PMID:25078316] [10.1016/j.ejmech.2014.07.018] |
Source
Source(1):