| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3659168
Max Phase: Preclinical
Molecular Formula: C25H26FN9O
Molecular Weight: 487.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)C4CCc5nc(-n6cnnn6)ccc54)C[C@H]3CN2)c1C
Standard InChI: InChI=1S/C25H26FN9O/c1-15-17(3-6-20(26)24(15)27-2)22-13-33-9-10-34(12-16(33)11-28-22)25(36)19-4-7-21-18(19)5-8-23(30-21)35-14-29-31-32-35/h3,5-6,8,14,16,19,22,28H,4,7,9-13H2,1H3/t16-,19?,22+/m1/s1
Standard InChI Key: QYTGXCCUHMQTDO-QXGTWOLJSA-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: Small molecule | 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: 487.54 | Molecular Weight (Monoisotopic): 487.2244 | AlogP: 1.94 | #Rotatable Bonds: 3 |
| Polar Surface Area: 96.43 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.48 | CX LogP: -0.33 | CX LogD: -0.40 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.56 | Np Likeness Score: -1.29 |
References
| 1. (2015) Inhibitors of the renal outer medullary potassium channel, |
Source
Source(1):