| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4459173
Max Phase: Preclinical
Molecular Formula: C23H24ClFN4O2
Molecular Weight: 442.92
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NC(=O)N2CCc3c(c(COCc4cccc(F)c4)nn3C)C2)cc1Cl
Standard InChI: InChI=1S/C23H24ClFN4O2/c1-15-6-7-18(11-20(15)24)26-23(30)29-9-8-22-19(12-29)21(27-28(22)2)14-31-13-16-4-3-5-17(25)10-16/h3-7,10-11H,8-9,12-14H2,1-2H3,(H,26,30)
Standard InChI Key: SCPSBUOCJJMKCN-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: 442.92 | Molecular Weight (Monoisotopic): 442.1572 | AlogP: 4.83 | #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: 13.45 | CX Basic pKa: 1.13 | CX LogP: 4.15 | CX LogD: 4.15 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.62 | Np Likeness Score: -2.18 |
References
| 1. (2017) Small molecule inhibitors of pendrin ion exchange and pharmaceutical compositions, |
Source
Source(1):