| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4586813
Max Phase: Preclinical
Molecular Formula: C25H28N6O4
Molecular Weight: 476.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1=C(N2CCC3(CCN(CC(CO)c4ccc5c(ccc6nnnn65)c4)CC3)C2=O)COC1=O
Standard InChI: InChI=1S/C25H28N6O4/c1-16-21(15-35-23(16)33)30-11-8-25(24(30)34)6-9-29(10-7-25)13-19(14-32)17-2-4-20-18(12-17)3-5-22-26-27-28-31(20)22/h2-5,12,19,32H,6-11,13-15H2,1H3
Standard InChI Key: CEELTCYNAUGQMT-UHFFFAOYSA-N
Associated Targets(non-human)
ATP-sensitive inward rectifier potassium channel 1 313 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: 476.54 | Molecular Weight (Monoisotopic): 476.2172 | AlogP: 1.50 | #Rotatable Bonds: 5 |
| Polar Surface Area: 113.16 | Molecular Species: BASE | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.70 | CX Basic pKa: 9.30 | CX LogP: 1.07 | CX LogD: -0.82 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.55 | Np Likeness Score: -0.69 |
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):