| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4865491
Max Phase: Preclinical
Molecular Formula: C19H12Cl2FN3O2S
Molecular Weight: 436.30
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=S(=O)(Nc1ccc(Cl)c(Cl)c1)c1cccc(-c2n[nH]c3cc(F)ccc23)c1
Standard InChI: InChI=1S/C19H12Cl2FN3O2S/c20-16-7-5-13(10-17(16)21)25-28(26,27)14-3-1-2-11(8-14)19-15-6-4-12(22)9-18(15)23-24-19/h1-10,25H,(H,23,24)
Standard InChI Key: CZMAIXRWZGPJTJ-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: 436.30 | Molecular Weight (Monoisotopic): 435.0011 | AlogP: 5.48 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.85 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.66 | CX Basic pKa: 1.69 | CX LogP: 5.17 | CX LogD: 5.00 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.45 | Np Likeness Score: -2.19 |
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):