| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4465260
Max Phase: Preclinical
Molecular Formula: C27H23N5O3
Molecular Weight: 465.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1c(C(O)CN2CCc3nc(-n4cc(C#N)c5ccccc54)ncc3C2)ccc2c1COC2=O
Standard InChI: InChI=1S/C27H23N5O3/c1-16-19(6-7-21-22(16)15-35-26(21)34)25(33)14-31-9-8-23-18(12-31)11-29-27(30-23)32-13-17(10-28)20-4-2-3-5-24(20)32/h2-7,11,13,25,33H,8-9,12,14-15H2,1H3
Standard InChI Key: LUIZMLDOODRRMC-UHFFFAOYSA-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: 465.51 | Molecular Weight (Monoisotopic): 465.1801 | AlogP: 3.36 | #Rotatable Bonds: 4 |
| Polar Surface Area: 104.27 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.60 | CX Basic pKa: 7.21 | CX LogP: 3.74 | CX LogD: 3.52 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.46 | Np Likeness Score: -0.72 |
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):