| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4514883
Max Phase: Preclinical
Molecular Formula: C22H23FN4O3
Molecular Weight: 410.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)N2CCc3c(c(COc4ccccc4)nn3C)C2)cc1F
Standard InChI: InChI=1S/C22H23FN4O3/c1-26-20-10-11-27(22(28)24-15-8-9-21(29-2)18(23)12-15)13-17(20)19(25-26)14-30-16-6-4-3-5-7-16/h3-9,12H,10-11,13-14H2,1-2H3,(H,24,28)
Standard InChI Key: PWYHOUXGZABSNR-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: 410.45 | Molecular Weight (Monoisotopic): 410.1754 | AlogP: 3.74 | #Rotatable Bonds: 5 |
| Polar Surface Area: 68.62 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.39 | CX Basic pKa: 1.12 | CX LogP: 2.84 | CX LogD: 2.84 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.70 | Np Likeness Score: -1.98 |
References
| 1. (2017) Small molecule inhibitors of pendrin ion exchange and pharmaceutical compositions, |
Source
Source(1):