| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4577312
Max Phase: Preclinical
Molecular Formula: C24H26ClFN4O2
Molecular Weight: 456.95
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCc1ccc(NC(=O)N2CCc3c(c(COCc4ccc(F)cc4Cl)nn3C)C2)cc1
Standard InChI: InChI=1S/C24H26ClFN4O2/c1-3-16-4-8-19(9-5-16)27-24(31)30-11-10-23-20(13-30)22(28-29(23)2)15-32-14-17-6-7-18(26)12-21(17)25/h4-9,12H,3,10-11,13-15H2,1-2H3,(H,27,31)
Standard InChI Key: YRILWWCLTJXAOB-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: 456.95 | Molecular Weight (Monoisotopic): 456.1728 | AlogP: 5.08 | #Rotatable Bonds: 6 |
| Polar Surface Area: 59.39 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.73 | CX Basic pKa: 1.13 | CX LogP: 4.59 | CX LogD: 4.59 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.56 | Np Likeness Score: -2.00 |
References
| 1. (2017) Small molecule inhibitors of pendrin ion exchange and pharmaceutical compositions, |
Source
Source(1):