| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4461017
Max Phase: Preclinical
Molecular Formula: C21H21ClN4O2
Molecular Weight: 396.88
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cn1nc(COc2ccccc2)c2c1CCN(C(=O)Nc1ccc(Cl)cc1)C2
Standard InChI: InChI=1S/C21H21ClN4O2/c1-25-20-11-12-26(21(27)23-16-9-7-15(22)8-10-16)13-18(20)19(24-25)14-28-17-5-3-2-4-6-17/h2-10H,11-14H2,1H3,(H,23,27)
Standard InChI Key: RAQSGLWIUKOBQR-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: 396.88 | Molecular Weight (Monoisotopic): 396.1353 | AlogP: 4.24 | #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: 13.35 | CX Basic pKa: 1.12 | CX LogP: 3.46 | CX LogD: 3.46 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.72 | Np Likeness Score: -1.92 |
References
| 1. (2017) Small molecule inhibitors of pendrin ion exchange and pharmaceutical compositions, |
Source
Source(1):