| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3326321
Max Phase: Preclinical
Molecular Formula: C19H19ClN2O3
Molecular Weight: 358.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(-c2cc(=O)c3cc(Cl)cc(CCCN)c3o2)c1N
Standard InChI: InChI=1S/C19H19ClN2O3/c1-24-16-6-2-5-13(18(16)22)17-10-15(23)14-9-12(20)8-11(4-3-7-21)19(14)25-17/h2,5-6,8-10H,3-4,7,21-22H2,1H3
Standard InChI Key: HBLGHJLLZUOZPE-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: 358.83 | Molecular Weight (Monoisotopic): 358.1084 | AlogP: 3.60 | #Rotatable Bonds: 5 |
| Polar Surface Area: 91.48 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.85 | CX LogP: 2.44 | CX LogD: 0.10 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.68 | Np Likeness Score: 0.40 |
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):