| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4465248
Max Phase: Preclinical
Molecular Formula: C24H27ClN4O2
Molecular Weight: 438.96
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NC(=O)N2CCc3c(c(COCc4ccc(Cl)cc4)nn3C)C2)cc1C
Standard InChI: InChI=1S/C24H27ClN4O2/c1-16-4-9-20(12-17(16)2)26-24(30)29-11-10-23-21(13-29)22(27-28(23)3)15-31-14-18-5-7-19(25)8-6-18/h4-9,12H,10-11,13-15H2,1-3H3,(H,26,30)
Standard InChI Key: NZUAAZLZIDKJOJ-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: 438.96 | Molecular Weight (Monoisotopic): 438.1823 | AlogP: 5.00 | #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: 13.77 | CX Basic pKa: 1.13 | CX LogP: 4.52 | CX LogD: 4.52 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.61 | Np Likeness Score: -1.85 |
References
| 1. (2017) Small molecule inhibitors of pendrin ion exchange and pharmaceutical compositions, |
Source
Source(1):