| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2420529
Max Phase: Preclinical
Molecular Formula: C18H20ClNO
Molecular Weight: 301.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1cccc(NC(=O)Cc2ccccc2Cl)c1
Standard InChI: InChI=1S/C18H20ClNO/c1-18(2,3)14-8-6-9-15(12-14)20-17(21)11-13-7-4-5-10-16(13)19/h4-10,12H,11H2,1-3H3,(H,20,21)
Standard InChI Key: BBKJERLRZBPKAC-UHFFFAOYSA-N
Associated Targets(Human)
Kir3.1/Kir3.4 583 Activities
Kir3.1/Kir3.2 445 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 301.82 | Molecular Weight (Monoisotopic): 301.1233 | AlogP: 4.82 | #Rotatable Bonds: 3 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.96 | CX Basic pKa: | CX LogP: 5.19 | CX LogD: 5.19 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.87 | Np Likeness Score: -1.89 |
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):