| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4462473
Max Phase: Preclinical
Molecular Formula: C23H22N6O2
Molecular Weight: 414.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1c([C@@H]2CN(Cc3ccc(-n4cc(C#N)cn4)cn3)CCN2)ccc2c1COC2=O
Standard InChI: InChI=1S/C23H22N6O2/c1-15-19(4-5-20-21(15)14-31-23(20)30)22-13-28(7-6-25-22)12-17-2-3-18(10-26-17)29-11-16(8-24)9-27-29/h2-5,9-11,22,25H,6-7,12-14H2,1H3/t22-/m0/s1
Standard InChI Key: QTYSGDHHYFQLNF-QFIPXVFZSA-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: 414.47 | Molecular Weight (Monoisotopic): 414.1804 | AlogP: 2.26 | #Rotatable Bonds: 4 |
| Polar Surface Area: 96.07 | 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: 8.12 | CX LogP: 2.04 | CX LogD: 1.25 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.65 | Np Likeness Score: -0.86 |
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):