| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3326330
Max Phase: Preclinical
Molecular Formula: C21H21ClN2O4
Molecular Weight: 400.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(-c2cc(=O)c3cc(Cl)cc(NC4CCOCC4)c3o2)c1N
Standard InChI: InChI=1S/C21H21ClN2O4/c1-26-18-4-2-3-14(20(18)23)19-11-17(25)15-9-12(22)10-16(21(15)28-19)24-13-5-7-27-8-6-13/h2-4,9-11,13,24H,5-8,23H2,1H3
Standard InChI Key: NLDDBDJGWFUXIR-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: 400.86 | Molecular Weight (Monoisotopic): 400.1190 | AlogP: 4.30 | #Rotatable Bonds: 4 |
| Polar Surface Area: 86.72 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.78 | CX LogP: 2.02 | CX LogD: 2.02 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.63 | Np Likeness Score: -0.04 |
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):