| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4549009
Max Phase: Preclinical
Molecular Formula: C25H25N5O3
Molecular Weight: 443.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(-c2cc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](C)C3)on2)ncc1C#N
Standard InChI: InChI=1S/C25H25N5O3/c1-14-6-22(27-9-17(14)8-26)23-7-18(33-29-23)11-30-10-15(2)28-24(12-30)19-4-5-20-21(16(19)3)13-32-25(20)31/h4-7,9,15,24,28H,10-13H2,1-3H3/t15-,24-/m0/s1
Standard InChI Key: QPPFGSDLXUMGKP-OWJWWREXSA-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: 443.51 | Molecular Weight (Monoisotopic): 443.1957 | AlogP: 3.43 | #Rotatable Bonds: 4 |
| Polar Surface Area: 104.28 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.87 | CX Basic pKa: 8.22 | CX LogP: 3.50 | CX LogD: 2.62 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.61 | Np Likeness Score: -0.53 |
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):