| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4456131
Max Phase: Preclinical
Molecular Formula: C24H26N6O4
Molecular Weight: 462.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H]1CC2(CCN(C[C@@H](O)c3ccc4c(ccc5nnnn54)c3)CC2)C(=O)N1C1=CC(=O)OC1
Standard InChI: InChI=1S/C24H26N6O4/c1-15-12-24(23(33)29(15)18-11-22(32)34-14-18)6-8-28(9-7-24)13-20(31)17-2-4-19-16(10-17)3-5-21-25-26-27-30(19)21/h2-5,10-11,15,20,31H,6-9,12-14H2,1H3/t15-,20+/m0/s1
Standard InChI Key: SUFBPVQFOFQPFD-MGPUTAFESA-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: 462.51 | Molecular Weight (Monoisotopic): 462.2016 | AlogP: 1.45 | #Rotatable Bonds: 4 |
| 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: 10.19 | CX Basic pKa: 8.83 | CX LogP: 0.94 | CX LogD: -0.26 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.58 | Np Likeness Score: -0.76 |
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):