| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2362783
Max Phase: Preclinical
Molecular Formula: C32H44N4O6
Molecular Weight: 580.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O[C@H]1CN(C)CC1CCCCC1
Standard InChI: InChI=1S/C32H44N4O6/c1-21-16-36(22(2)19-37)31(38)14-24-13-25(33-32(39)34-26-10-12-28-29(15-26)41-20-40-28)9-11-27(24)42-30(21)18-35(3)17-23-7-5-4-6-8-23/h9-13,15,21-23,30,37H,4-8,14,16-20H2,1-3H3,(H2,33,34,39)/t21-,22+,30+/m1/s1
Standard InChI Key: RFZFPTSDEPYSRK-DGIFUFQNSA-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: 580.73 | Molecular Weight (Monoisotopic): 580.3261 | AlogP: 4.72 | #Rotatable Bonds: 8 |
| Polar Surface Area: 112.60 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.70 | CX Basic pKa: 9.35 | CX LogP: 4.15 | CX LogD: 2.20 |
| Aromatic Rings: 2 | Heavy Atoms: 42 | QED Weighted: 0.41 | Np Likeness Score: -0.49 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):