ID: ALA5192503
Chembl Id: CHEMBL5192503
Cas Number: 1172044-12-0
PubChem CID: 42110588
Max Phase: Preclinical
Molecular Formula: C15H17Cl2N3O2
Molecular Weight: 342.23
Associated Items:
Canonical SMILES: Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C(C)C)n1
Standard InChI: InChI=1S/C15H17Cl2N3O2/c1-9(2)20-14(6-10(3)19-20)18-15(21)8-22-13-5-4-11(16)7-12(13)17/h4-7,9H,8H2,1-3H3,(H,18,21)
Standard InChI Key: UXYMYKBAGNZCIG-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 342.23 | Molecular Weight (Monoisotopic): 341.0698 | AlogP: 4.10 | #Rotatable Bonds: 5 |
| Polar Surface Area: 56.15 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.28 | CX Basic pKa: 2.79 | CX LogP: 3.36 | CX LogD: 3.36 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.89 | Np Likeness Score: -2.40 |
| 1. Sharma S, Lesiak L, Aretz CD, Du Y, Kumar S, Gautam N, Alnouti Y, Dhuria NV, Chhonker YS, Weaver CD, Hopkins CR.. (2021) Discovery, synthesis and biological characterization of a series of N-(1-(1,1-dioxidotetrahydrothiophen-3-yl)-3-methyl-1H-pyrazol-5-yl)acetamide ethers as novel GIRK1/2 potassium channel activators., 12 (8.0): [PMID:34458739] [10.1039/D1MD00129A] |
Source(1):
