| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4861292
Max Phase: Preclinical
Molecular Formula: C19H20FN3O2S
Molecular Weight: 373.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=S(=O)(Nc1cccc(-c2n[nH]c3cc(F)ccc23)c1)C1CCCCC1
Standard InChI: InChI=1S/C19H20FN3O2S/c20-14-9-10-17-18(12-14)21-22-19(17)13-5-4-6-15(11-13)23-26(24,25)16-7-2-1-3-8-16/h4-6,9-12,16,23H,1-3,7-8H2,(H,21,22)
Standard InChI Key: UMRHQAQKFPKSSL-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: 373.45 | Molecular Weight (Monoisotopic): 373.1260 | AlogP: 4.44 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.85 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.65 | CX Basic pKa: 1.73 | CX LogP: 3.95 | CX LogD: 3.95 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.71 | Np Likeness Score: -1.77 |
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):