| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3326328
Max Phase: Preclinical
Molecular Formula: C19H20ClN3O3
Molecular Weight: 373.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(-c2cc(=O)c3cc(Cl)cc(NCCCN)c3o2)c1N
Standard InChI: InChI=1S/C19H20ClN3O3/c1-25-16-5-2-4-12(18(16)22)17-10-15(24)13-8-11(20)9-14(19(13)26-17)23-7-3-6-21/h2,4-5,8-10,23H,3,6-7,21-22H2,1H3
Standard InChI Key: OIEJZIUJZDZQFO-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: 373.84 | Molecular Weight (Monoisotopic): 373.1193 | AlogP: 3.46 | #Rotatable Bonds: 6 |
| Polar Surface Area: 103.51 | 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: 9.62 | CX LogP: 1.32 | CX LogD: -0.84 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.45 | Np Likeness Score: 0.02 |
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):