| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4545845
Max Phase: Preclinical
Molecular Formula: C22H22F2N4O3
Molecular Weight: 428.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)N2CCc3c(c(COc4ccc(F)cc4)nn3C)C2)cc1F
Standard InChI: InChI=1S/C22H22F2N4O3/c1-27-20-9-10-28(22(29)25-15-5-8-21(30-2)18(24)11-15)12-17(20)19(26-27)13-31-16-6-3-14(23)4-7-16/h3-8,11H,9-10,12-13H2,1-2H3,(H,25,29)
Standard InChI Key: VPKVVOOZJIXTTC-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: 428.44 | Molecular Weight (Monoisotopic): 428.1660 | AlogP: 3.88 | #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: 2.98 | CX LogD: 2.98 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.67 | Np Likeness Score: -2.02 |
References
| 1. (2017) Small molecule inhibitors of pendrin ion exchange and pharmaceutical compositions, |
Source
Source(1):