ID: ALA5206118
Chembl Id: CHEMBL5206118
PubChem CID: 168294885
Max Phase: Preclinical
Molecular Formula: C18H14Cl2N2O2S
Molecular Weight: 393.30
Associated Items:
Canonical SMILES: Cc1nc(-c2ccccc2)c(NC(=O)COc2ccc(Cl)cc2Cl)s1
Standard InChI: InChI=1S/C18H14Cl2N2O2S/c1-11-21-17(12-5-3-2-4-6-12)18(25-11)22-16(23)10-24-15-8-7-13(19)9-14(15)20/h2-9H,10H2,1H3,(H,22,23)
Standard InChI Key: MKEJOSIRDQJPIS-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 393.30 | Molecular Weight (Monoisotopic): 392.0153 | AlogP: 5.44 | #Rotatable Bonds: 5 |
| Polar Surface Area: 51.22 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.95 | CX Basic pKa: 1.78 | CX LogP: 4.92 | CX LogD: 4.81 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.63 | Np Likeness Score: -2.01 |
| 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] |
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