| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4585421
Max Phase: Preclinical
Molecular Formula: C22H22ClFN4O2
Molecular Weight: 428.90
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NC(=O)N2CCc3c(c(COc4ccc(F)cc4)nn3C)C2)cc1Cl
Standard InChI: InChI=1S/C22H22ClFN4O2/c1-14-3-6-16(11-19(14)23)25-22(29)28-10-9-21-18(12-28)20(26-27(21)2)13-30-17-7-4-15(24)5-8-17/h3-8,11H,9-10,12-13H2,1-2H3,(H,25,29)
Standard InChI Key: BKQCLLCYHSTRKZ-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: 428.90 | Molecular Weight (Monoisotopic): 428.1415 | AlogP: 4.69 | #Rotatable Bonds: 4 |
| 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: 13.45 | CX Basic pKa: 1.12 | CX LogP: 4.12 | CX LogD: 4.12 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.66 | Np Likeness Score: -2.22 |
References
| 1. (2017) Small molecule inhibitors of pendrin ion exchange and pharmaceutical compositions, |
Source
Source(1):