| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4559255
Max Phase: Preclinical
Molecular Formula: C23H26N4O2
Molecular Weight: 390.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCc1ccc(NC(=O)N2CCc3c(c(COc4ccccc4)nn3C)C2)cc1
Standard InChI: InChI=1S/C23H26N4O2/c1-3-17-9-11-18(12-10-17)24-23(28)27-14-13-22-20(15-27)21(25-26(22)2)16-29-19-7-5-4-6-8-19/h4-12H,3,13-16H2,1-2H3,(H,24,28)
Standard InChI Key: PXMHNTIBHKAAQT-UHFFFAOYSA-N
Associated Targets(Human)
Pendrin 86 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: 390.49 | Molecular Weight (Monoisotopic): 390.2056 | AlogP: 4.15 | #Rotatable Bonds: 5 |
| Polar Surface Area: 59.39 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.73 | CX Basic pKa: 1.12 | CX LogP: 3.81 | CX LogD: 3.81 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.71 | Np Likeness Score: -1.77 |
References
| 1. (2017) Small molecule inhibitors of pendrin ion exchange and pharmaceutical compositions, |
Source
Source(1):