| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4874623
Max Phase: Preclinical
Molecular Formula: C15H12FN3O2
Molecular Weight: 285.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Fc1ccc2c(NCc3ccc4c(c3)OCO4)n[nH]c2c1
Standard InChI: InChI=1S/C15H12FN3O2/c16-10-2-3-11-12(6-10)18-19-15(11)17-7-9-1-4-13-14(5-9)21-8-20-13/h1-6H,7-8H2,(H2,17,18,19)
Standard InChI Key: NTLJMHVHZUHDOI-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: 285.28 | Molecular Weight (Monoisotopic): 285.0914 | AlogP: 3.04 | #Rotatable Bonds: 3 |
| Polar Surface Area: 59.17 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.34 | CX LogP: 2.85 | CX LogD: 2.85 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.78 | Np Likeness Score: -1.24 |
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):