| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4875961
Max Phase: Preclinical
Molecular Formula: C22H20FN3O3S
Molecular Weight: 425.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)Oc1ccc(NS(=O)(=O)c2cccc(-c3n[nH]c4cc(F)ccc34)c2)cc1
Standard InChI: InChI=1S/C22H20FN3O3S/c1-14(2)29-18-9-7-17(8-10-18)26-30(27,28)19-5-3-4-15(12-19)22-20-11-6-16(23)13-21(20)24-25-22/h3-14,26H,1-2H3,(H,24,25)
Standard InChI Key: KAYPPNDWFLSCBV-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: 425.49 | Molecular Weight (Monoisotopic): 425.1209 | AlogP: 4.96 | #Rotatable Bonds: 6 |
| Polar Surface Area: 84.08 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.96 | CX Basic pKa: 1.69 | CX LogP: 4.58 | CX LogD: 4.48 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.46 | Np Likeness Score: -1.94 |
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):