| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4456154
Max Phase: Preclinical
Molecular Formula: C23H26N6O3
Molecular Weight: 434.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1=C(N2CCC3(CCN(CCc4ccc5c(c4)Cn4nnnc4-5)CC3)C2=O)COC1=O
Standard InChI: InChI=1S/C23H26N6O3/c1-15-19(14-32-21(15)30)28-11-7-23(22(28)31)5-9-27(10-6-23)8-4-16-2-3-18-17(12-16)13-29-20(18)24-25-26-29/h2-3,12H,4-11,13-14H2,1H3
Standard InChI Key: BSQXZHQSWBZCSM-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: 434.50 | Molecular Weight (Monoisotopic): 434.2066 | AlogP: 1.39 | #Rotatable Bonds: 4 |
| Polar Surface Area: 93.45 | Molecular Species: BASE | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.05 | CX Basic pKa: 9.23 | CX LogP: 1.30 | CX LogD: -0.43 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.57 | Np Likeness Score: -0.63 |
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):