| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2362803
Max Phase: Preclinical
Molecular Formula: C28H30FN3O2
Molecular Weight: 459.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cc1ccccn1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1
Standard InChI: InChI=1S/C28H30FN3O2/c29-23-12-10-21(11-13-23)20-6-8-22(9-7-20)28-25-18-31(15-3-4-16-32(25)26(28)19-33)27(34)17-24-5-1-2-14-30-24/h1-2,5-14,25-26,28,33H,3-4,15-19H2/t25-,26-,28-/m0/s1
Standard InChI Key: PPRIPOGZPUMIQS-NSVAZKTRSA-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: 459.57 | Molecular Weight (Monoisotopic): 459.2322 | AlogP: 3.88 | #Rotatable Bonds: 5 |
| Polar Surface Area: 56.67 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.71 | CX LogP: 3.56 | CX LogD: 2.23 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.63 | Np Likeness Score: -0.80 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):