| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4563446
Max Phase: Preclinical
Molecular Formula: C23H21N3O3S
Molecular Weight: 419.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(-c2ncc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)s2)ccc1C#N
Standard InChI: InChI=1S/C23H21N3O3S/c1-13-7-15(3-4-16(13)8-24)22-26-10-17(30-22)9-25-11-21(27)18-5-6-19-20(14(18)2)12-29-23(19)28/h3-7,10,21,25,27H,9,11-12H2,1-2H3/t21-/m0/s1
Standard InChI Key: TXUANYDUCOLQJE-NRFANRHFSA-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: 419.51 | Molecular Weight (Monoisotopic): 419.1304 | AlogP: 3.79 | #Rotatable Bonds: 6 |
| Polar Surface Area: 95.24 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.60 | CX Basic pKa: 8.46 | CX LogP: 3.88 | CX LogD: 2.78 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.59 | Np Likeness Score: -0.78 |
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):