| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4875241
Max Phase: Preclinical
Molecular Formula: C18H13FN4O2S
Molecular Weight: 368.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=S(=O)(Nc1ccc(-c2n[nH]c3cc(F)ccc23)cc1)c1cccnc1
Standard InChI: InChI=1S/C18H13FN4O2S/c19-13-5-8-16-17(10-13)21-22-18(16)12-3-6-14(7-4-12)23-26(24,25)15-2-1-9-20-11-15/h1-11,23H,(H,21,22)
Standard InChI Key: XZBWBKIKGZOWIA-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: 368.39 | Molecular Weight (Monoisotopic): 368.0743 | AlogP: 3.56 | #Rotatable Bonds: 4 |
| Polar Surface Area: 87.74 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.02 | CX Basic pKa: 1.91 | CX LogP: 2.74 | CX LogD: 2.32 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.58 | Np Likeness Score: -2.05 |
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):