| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2362899
Max Phase: Preclinical
Molecular Formula: C29H32FN3O2
Molecular Weight: 473.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(C(=O)Nc5cccc(F)c5)C[C@H]34)cc2)cc1
Standard InChI: InChI=1S/C29H32FN3O2/c1-20-7-9-21(10-8-20)22-11-13-23(14-12-22)28-26-18-32(15-2-3-16-33(26)27(28)19-34)29(35)31-25-6-4-5-24(30)17-25/h4-14,17,26-28,34H,2-3,15-16,18-19H2,1H3,(H,31,35)/t26-,27-,28-/m1/s1
Standard InChI Key: PLCPTQLGOLLLHP-JCYYIGJDSA-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: 473.59 | Molecular Weight (Monoisotopic): 473.2479 | AlogP: 5.26 | #Rotatable Bonds: 4 |
| 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: 12.86 | CX Basic pKa: 8.70 | CX LogP: 4.98 | CX LogD: 3.67 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.54 | Np Likeness Score: -0.87 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):