| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2362816
Max Phase: Preclinical
Molecular Formula: C30H32FN3O2
Molecular Weight: 485.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccccc1F)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(/C=C/c4ccccc4)cc3)[C@@H]2C1
Standard InChI: InChI=1S/C30H32FN3O2/c31-25-10-4-5-11-26(25)32-30(36)33-18-6-7-19-34-27(20-33)29(28(34)21-35)24-16-14-23(15-17-24)13-12-22-8-2-1-3-9-22/h1-5,8-17,27-29,35H,6-7,18-21H2,(H,32,36)/b13-12+/t27-,28-,29-/m0/s1
Standard InChI Key: NVHYFGLNTGCSKC-QDULHPGJSA-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: 485.60 | Molecular Weight (Monoisotopic): 485.2479 | AlogP: 5.45 | #Rotatable Bonds: 5 |
| Polar Surface Area: 55.81 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.42 | CX Basic pKa: 8.58 | CX LogP: 5.16 | CX LogD: 3.96 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.47 | Np Likeness Score: -0.62 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):