| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3326332
Max Phase: Preclinical
Molecular Formula: C20H22N2O5
Molecular Weight: 370.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(-c2cc(=O)c3cccc(NCC[C@H](O)CO)c3o2)c1N
Standard InChI: InChI=1S/C20H22N2O5/c1-26-17-7-3-5-14(19(17)21)18-10-16(25)13-4-2-6-15(20(13)27-18)22-9-8-12(24)11-23/h2-7,10,12,22-24H,8-9,11,21H2,1H3/t12-/m0/s1
Standard InChI Key: NFOVMKFGYBRELO-LBPRGKRZSA-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: 370.41 | Molecular Weight (Monoisotopic): 370.1529 | AlogP: 2.21 | #Rotatable Bonds: 7 |
| Polar Surface Area: 117.95 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.38 | CX LogP: 0.19 | CX LogD: 0.19 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.47 | Np Likeness Score: 0.60 |
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):