| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2362563
Max Phase: Preclinical
Molecular Formula: C36H45ClF3N3O6S
Molecular Weight: 740.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C36H45ClF3N3O6S/c1-24-20-43(25(2)23-44)35(45)32-19-30(41-50(46,47)31-15-12-29(37)13-16-31)14-17-33(32)49-26(3)7-5-6-18-48-34(24)22-42(4)21-27-8-10-28(11-9-27)36(38,39)40/h8-17,19,24-26,34,41,44H,5-7,18,20-23H2,1-4H3/t24-,25-,26+,34+/m1/s1
Standard InChI Key: QMCFBRPLMVFDBX-GJWZSCNASA-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: 740.28 | Molecular Weight (Monoisotopic): 739.2670 | AlogP: 7.09 | #Rotatable Bonds: 9 |
| Polar Surface Area: 108.41 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.71 | CX Basic pKa: 8.33 | CX LogP: 5.75 | CX LogD: 5.51 |
| Aromatic Rings: 3 | Heavy Atoms: 50 | QED Weighted: 0.24 | Np Likeness Score: -0.95 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):