| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3659162
Max Phase: Preclinical
Molecular Formula: C25H25FN8OS
Molecular Weight: 504.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)C4CCc5cc(-n6cnnn6)ncc54)C[C@H]3CS2)c1C
Standard InChI: InChI=1S/C25H25FN8OS/c1-15-18(5-6-21(26)24(15)27-2)22-12-32-7-8-33(11-17(32)13-36-22)25(35)19-4-3-16-9-23(28-10-20(16)19)34-14-29-30-31-34/h5-6,9-10,14,17,19,22H,3-4,7-8,11-13H2,1H3/t17-,19?,22-/m0/s1
Standard InChI Key: BIXAMJUQSVEREZ-RLPNNEDTSA-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: 504.60 | Molecular Weight (Monoisotopic): 504.1856 | AlogP: 3.09 | #Rotatable Bonds: 3 |
| Polar Surface Area: 84.40 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.56 | CX LogP: 0.67 | CX LogD: 0.66 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.51 | Np Likeness Score: -1.37 |
References
| 1. (2015) Inhibitors of the renal outer medullary potassium channel, |
Source
Source(1):