| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4462658
Max Phase: Preclinical
Molecular Formula: C22H20F4N4O2
Molecular Weight: 448.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cn1nc(COc2ccc(F)cc2)c2c1CCN(C(=O)Nc1cccc(C(F)(F)F)c1)C2
Standard InChI: InChI=1S/C22H20F4N4O2/c1-29-20-9-10-30(21(31)27-16-4-2-3-14(11-16)22(24,25)26)12-18(20)19(28-29)13-32-17-7-5-15(23)6-8-17/h2-8,11H,9-10,12-13H2,1H3,(H,27,31)
Standard InChI Key: XZGPESFQRQJKDL-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: 448.42 | Molecular Weight (Monoisotopic): 448.1522 | AlogP: 4.75 | #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: 13.14 | CX Basic pKa: 1.12 | CX LogP: 3.88 | CX LogD: 3.88 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.59 | Np Likeness Score: -2.07 |
References
| 1. (2017) Small molecule inhibitors of pendrin ion exchange and pharmaceutical compositions, |
Source
Source(1):