| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2362904
Max Phase: Preclinical
Molecular Formula: C34H44F3N3O6S2
Molecular Weight: 711.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C34H44F3N3O6S2/c1-23-19-40(24(2)22-41)33(42)29-18-28(38-48(43,44)32-9-7-17-47-32)14-15-30(29)46-25(3)8-5-6-16-45-31(23)21-39(4)20-26-10-12-27(13-11-26)34(35,36)37/h7,9-15,17-18,23-25,31,38,41H,5-6,8,16,19-22H2,1-4H3/t23-,24-,25+,31-/m1/s1
Standard InChI Key: LGFCYAUQAJYOOY-RXDUGQIKSA-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: 711.87 | Molecular Weight (Monoisotopic): 711.2624 | AlogP: 6.50 | #Rotatable Bonds: 9 |
| Polar Surface Area: 108.41 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.31 | CX Basic pKa: 8.12 | CX LogP: 4.45 | CX LogD: 4.52 |
| Aromatic Rings: 3 | Heavy Atoms: 48 | QED Weighted: 0.26 | Np Likeness Score: -1.13 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):