| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2420549
Max Phase: Preclinical
Molecular Formula: C17H18N4O3S
Molecular Weight: 358.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NC(=O)Nc2cccc(C#N)c2)cc1S(=O)(=O)N(C)C
Standard InChI: InChI=1S/C17H18N4O3S/c1-12-7-8-15(10-16(12)25(23,24)21(2)3)20-17(22)19-14-6-4-5-13(9-14)11-18/h4-10H,1-3H3,(H2,19,20,22)
Standard InChI Key: PLJCMVQIRQRQES-UHFFFAOYSA-N
Associated Targets(Human)
Kir3.1/Kir3.4 583 Activities
Kir3.1/Kir3.2 445 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: Small molecule | 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: 358.42 | Molecular Weight (Monoisotopic): 358.1100 | AlogP: 2.76 | #Rotatable Bonds: 4 |
| Polar Surface Area: 102.30 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.35 | CX Basic pKa: | CX LogP: 2.54 | CX LogD: 2.54 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.88 | Np Likeness Score: -2.33 |
References
| 1. Ramos-Hunter SJ, Engers DW, Kaufmann K, Du Y, Lindsley CW, Weaver CD, Sulikowski GA.. (2013) Discovery and SAR of a novel series of GIRK1/2 and GIRK1/4 activators., 23 (18): [PMID:23916258] [10.1016/j.bmcl.2013.07.002] |
Source
Source(1):