| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4548110
Max Phase: Preclinical
Molecular Formula: C24H24N4O4
Molecular Weight: 432.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOc1cc(-n2cc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)cn2)ccc1C#N
Standard InChI: InChI=1S/C24H24N4O4/c1-3-31-23-8-18(5-4-17(23)9-25)28-13-16(11-27-28)10-26-12-22(29)19-6-7-20-21(15(19)2)14-32-24(20)30/h4-8,11,13,22,26,29H,3,10,12,14H2,1-2H3/t22-/m0/s1
Standard InChI Key: AWMIJODXQCRISR-QFIPXVFZSA-N
Associated Targets(Human)
ATP-sensitive inward rectifier potassium channel 1 862 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 432.48 | Molecular Weight (Monoisotopic): 432.1798 | AlogP: 2.94 | #Rotatable Bonds: 8 |
| Polar Surface Area: 109.40 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.60 | CX Basic pKa: 8.23 | CX LogP: 2.83 | CX LogD: 1.94 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.53 | Np Likeness Score: -1.19 |
References
| 1. Aretz CD, Vadukoot AK, Hopkins CR.. (2019) Discovery of Small Molecule Renal Outer Medullary Potassium (ROMK) Channel Inhibitors: A Brief History of Medicinal Chemistry Approaches To Develop Novel Diuretic Therapeutics., 62 (19): [PMID:31034224] [10.1021/acs.jmedchem.8b01891] |
Source
Source(1):