| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4866268
Max Phase: Preclinical
Molecular Formula: C15H14FN3O
Molecular Weight: 271.30
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNc2n[nH]c3cc(F)ccc23)cc1
Standard InChI: InChI=1S/C15H14FN3O/c1-20-12-5-2-10(3-6-12)9-17-15-13-7-4-11(16)8-14(13)18-19-15/h2-8H,9H2,1H3,(H2,17,18,19)
Standard InChI Key: ROVPZUBYVUQQES-UHFFFAOYSA-N
Associated Targets(Human)
Dual specificity mitogen-activated protein kinase kinase 4 1051 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 271.30 | Molecular Weight (Monoisotopic): 271.1121 | AlogP: 3.32 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.94 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.34 | CX LogP: 3.07 | CX LogD: 3.07 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.76 | Np Likeness Score: -1.45 |
References
| 1. Kwong AJ, Pham TND, Oelschlager HE, Munshi HG, Scheidt KA.. (2021) Rational Design, Optimization, and Biological Evaluation of Novel MEK4 Inhibitors against Pancreatic Adenocarcinoma., 12 (10.0): [PMID:34676038] [10.1021/acsmedchemlett.1c00376] |
Source
Source(1):