| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3326324
Max Phase: Preclinical
Molecular Formula: C20H21ClN2O4
Molecular Weight: 388.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCCNc1cc(Cl)cc2c(=O)cc(-c3cccc(OC)c3N)oc12
Standard InChI: InChI=1S/C20H21ClN2O4/c1-25-8-4-7-23-15-10-12(21)9-14-16(24)11-18(27-20(14)15)13-5-3-6-17(26-2)19(13)22/h3,5-6,9-11,23H,4,7-8,22H2,1-2H3
Standard InChI Key: SPAYGAZFIBEMJY-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: 388.85 | Molecular Weight (Monoisotopic): 388.1190 | AlogP: 4.15 | #Rotatable Bonds: 7 |
| 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: 3.89 | CX LogP: 2.07 | CX LogD: 2.07 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.47 | Np Likeness Score: -0.19 |
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):