| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3659165
Max Phase: Preclinical
Molecular Formula: C28H29N7O4
Molecular Weight: 527.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1OCc2c1ccc([C@@H]1CN3CCN(C(=O)C4CCc5nc(-n6cnnn6)ccc54)C[C@H]3CO1)c2C1CC1
Standard InChI: InChI=1S/C28H29N7O4/c36-27(19-5-7-23-18(19)6-8-25(30-23)35-15-29-31-32-35)34-10-9-33-12-24(38-13-17(33)11-34)21-4-3-20-22(14-39-28(20)37)26(21)16-1-2-16/h3-4,6,8,15-17,19,24H,1-2,5,7,9-14H2/t17-,19?,24-/m0/s1
Standard InChI Key: QFVJXFWYKVSNTR-OLYGUJAXSA-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: 527.59 | Molecular Weight (Monoisotopic): 527.2281 | AlogP: 1.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 115.57 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.77 | CX Basic pKa: 5.00 | CX LogP: 1.94 | CX LogD: 1.94 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.47 | Np Likeness Score: -0.94 |
References
| 1. (2015) Inhibitors of the renal outer medullary potassium channel, |
Source
Source(1):