| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4515128
Max Phase: Preclinical
Molecular Formula: C21H19ClF2N4O2
Molecular Weight: 432.86
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cn1nc(COc2ccc(F)cc2)c2c1CCN(C(=O)Nc1ccc(F)c(Cl)c1)C2
Standard InChI: InChI=1S/C21H19ClF2N4O2/c1-27-20-8-9-28(21(29)25-14-4-7-18(24)17(22)10-14)11-16(20)19(26-27)12-30-15-5-2-13(23)3-6-15/h2-7,10H,8-9,11-12H2,1H3,(H,25,29)
Standard InChI Key: YYVGTNVLXCYSIP-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: 432.86 | Molecular Weight (Monoisotopic): 432.1165 | AlogP: 4.52 | #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: 13.37 | CX Basic pKa: 1.12 | CX LogP: 3.75 | CX LogD: 3.75 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.66 | Np Likeness Score: -2.28 |
References
| 1. (2017) Small molecule inhibitors of pendrin ion exchange and pharmaceutical compositions, |
Source
Source(1):