| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5274259
Max Phase: Preclinical
Molecular Formula: C18H15Cl3N2O5
Molecular Weight: 445.69
Associated Items:
Representations
Canonical SMILES: O=c1cc(CO)n(-c2c(Cl)cccc2Cl)c2c(Cl)cnc(OC(CO)CO)c12
Standard InChI: InChI=1S/C18H15Cl3N2O5/c19-11-2-1-3-12(20)16(11)23-9(6-24)4-14(27)15-17(23)13(21)5-22-18(15)28-10(7-25)8-26/h1-5,10,24-26H,6-8H2
Standard InChI Key: GJDHCQVTACKVML-UHFFFAOYSA-N
Associated Targets(Human)
Kir3.1/Kir3.4 583 Activities
Molecule Features
| 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 |
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: 445.69 | Molecular Weight (Monoisotopic): 444.0047 | AlogP: 2.57 | #Rotatable Bonds: 6 |
| Polar Surface Area: 104.81 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.58 | CX LogP: 2.36 | CX LogD: 2.36 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.54 | Np Likeness Score: -0.12 |
References
| 1. Peukert S, Gulgeze Efthymiou HB, Mo R, Peng Y, Ma F, Barbe G, Bebernitz G, Fridrich C, Buono C, Williams ET, Daniels T, Li L, Zhang X, Adachi Y, Abe M, Taggart AKP.. (2023) Discovery of a brain-sparing GIRK1/4 inhibitor for pharmacological cardioversion of atrial fibrillation., 85 [PMID:36924945] [10.1016/j.bmcl.2023.129237] |
Source
Source(1):