| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2358546
Max Phase: Preclinical
Molecular Formula: C36H45F3N4O7S
Molecular Weight: 734.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H]1CCCCO[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O1
Standard InChI: InChI=1S/C36H45F3N4O7S/c1-24-21-43(25(2)23-44)34(45)31-20-29(41-51(47,48)30-11-6-5-7-12-30)17-18-32(31)50-26(3)10-8-9-19-49-33(24)22-42(4)35(46)40-28-15-13-27(14-16-28)36(37,38)39/h5-7,11-18,20,24-26,33,41,44H,8-10,19,21-23H2,1-4H3,(H,40,46)/t24-,25-,26-,33+/m0/s1
Standard InChI Key: RIWPGCWMYFCJEG-DXCNDIKUSA-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: 734.84 | Molecular Weight (Monoisotopic): 734.2961 | AlogP: 6.47 | #Rotatable Bonds: 8 |
| Polar Surface Area: 137.51 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 7.94 | CX Basic pKa: | CX LogP: 5.18 | CX LogD: 5.08 |
| Aromatic Rings: 3 | Heavy Atoms: 51 | QED Weighted: 0.24 | Np Likeness Score: -0.92 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):