| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4591304
Max Phase: Preclinical
Molecular Formula: C22H24N4O2S
Molecular Weight: 408.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CSc1cccc(NC(=O)N2CCc3c(c(COc4ccccc4)nn3C)C2)c1
Standard InChI: InChI=1S/C22H24N4O2S/c1-25-21-11-12-26(22(27)23-16-7-6-10-18(13-16)29-2)14-19(21)20(24-25)15-28-17-8-4-3-5-9-17/h3-10,13H,11-12,14-15H2,1-2H3,(H,23,27)
Standard InChI Key: DBZZYZSVCXGLCI-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: 408.53 | Molecular Weight (Monoisotopic): 408.1620 | AlogP: 4.31 | #Rotatable Bonds: 5 |
| Polar Surface Area: 59.39 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.17 | CX Basic pKa: 1.12 | CX LogP: 3.48 | CX LogD: 3.48 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.64 | Np Likeness Score: -2.02 |
References
| 1. (2017) Small molecule inhibitors of pendrin ion exchange and pharmaceutical compositions, |
Source
Source(1):