| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4435424
Max Phase: Preclinical
Molecular Formula: C21H18ClF3N4O2
Molecular Weight: 450.85
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cn1nc(COc2cc(F)c(F)c(F)c2)c2c1CCN(C(=O)Nc1ccc(Cl)cc1)C2
Standard InChI: InChI=1S/C21H18ClF3N4O2/c1-28-19-6-7-29(21(30)26-13-4-2-12(22)3-5-13)10-15(19)18(27-28)11-31-14-8-16(23)20(25)17(24)9-14/h2-5,8-9H,6-7,10-11H2,1H3,(H,26,30)
Standard InChI Key: KGUCQEHXCJRRMH-UHFFFAOYSA-N
Associated Targets(non-human)
Pendrin 28 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: 450.85 | Molecular Weight (Monoisotopic): 450.1070 | AlogP: 4.66 | #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: 3.89 | CX LogD: 3.89 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.59 | Np Likeness Score: -1.98 |
References
| 1. Zhu JS, Lu JY, Tan JA, Rivera AA, Phuan PW, Shatskikh ME, Son JH, Haggie PM, Verkman AS, Kurth MJ.. (2019) Synthesis and evaluation of tetrahydropyrazolopyridine inhibitors of anion exchange protein SLC26A4 (pendrin)., 29 (16): [PMID:31281021] [10.1016/j.bmcl.2019.07.003] |
Source
Source(1):