| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2362876
Max Phase: Preclinical
Molecular Formula: C25H24FN3O2
Molecular Weight: 417.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#C[C@H]1[C@H](c2ccc(C#CC3CCCC3)cc2)[C@@H](CO)N1C(=O)Nc1ccc(F)cc1
Standard InChI: InChI=1S/C25H24FN3O2/c26-20-11-13-21(14-12-20)28-25(31)29-22(15-27)24(23(29)16-30)19-9-7-18(8-10-19)6-5-17-3-1-2-4-17/h7-14,17,22-24,30H,1-4,16H2,(H,28,31)/t22-,23+,24-/m0/s1
Standard InChI Key: DWFLGULYSFVFLO-VXNXHJTFSA-N
Associated Targets(Human)
Paired box protein Pax-8 1910 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 417.48 | Molecular Weight (Monoisotopic): 417.1853 | AlogP: 4.25 | #Rotatable Bonds: 3 |
| Polar Surface Area: 76.36 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.53 | CX Basic pKa: | CX LogP: 4.23 | CX LogD: 4.23 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.73 | Np Likeness Score: -0.48 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):