| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3326329
Max Phase: Preclinical
Molecular Formula: C23H19ClN2O3
Molecular Weight: 406.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(-c2cc(=O)c3cc(Cl)cc(NCc4ccccc4)c3o2)c1N
Standard InChI: InChI=1S/C23H19ClN2O3/c1-28-20-9-5-8-16(22(20)25)21-12-19(27)17-10-15(24)11-18(23(17)29-21)26-13-14-6-3-2-4-7-14/h2-12,26H,13,25H2,1H3
Standard InChI Key: RMDVANNMKCOFKB-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: 406.87 | Molecular Weight (Monoisotopic): 406.1084 | AlogP: 5.32 | #Rotatable Bonds: 5 |
| Polar Surface Area: 77.49 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.27 | CX LogP: 3.78 | CX LogD: 3.78 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.44 | Np Likeness Score: -0.21 |
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):