| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4871476
Max Phase: Preclinical
Molecular Formula: C16H14FN3O2S
Molecular Weight: 331.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=S(=O)(NC1CC1)c1ccc(-c2n[nH]c3cc(F)ccc23)cc1
Standard InChI: InChI=1S/C16H14FN3O2S/c17-11-3-8-14-15(9-11)18-19-16(14)10-1-6-13(7-2-10)23(21,22)20-12-4-5-12/h1-3,6-9,12,20H,4-5H2,(H,18,19)
Standard InChI Key: IEFLNNDRWIDAIT-UHFFFAOYSA-N
Associated Targets(Human)
Dual specificity mitogen-activated protein kinase kinase 4 1051 Activities
Dual specificity mitogen-activated protein kinase kinase 7 1145 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 331.37 | Molecular Weight (Monoisotopic): 331.0791 | AlogP: 2.81 | #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: 9.95 | CX Basic pKa: 1.64 | CX LogP: 2.77 | CX LogD: 2.77 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.77 | Np Likeness Score: -1.92 |
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):