| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2359649
Max Phase: Preclinical
Molecular Formula: C30H36FN3O7S2
Molecular Weight: 633.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3CC(=O)N([C@H](C)CO)C[C@H]2C)cc1
Standard InChI: InChI=1S/C30H36FN3O7S2/c1-20-5-10-27(11-6-20)43(39,40)33(4)18-29-21(2)17-34(22(3)19-35)30(36)16-23-15-25(9-14-28(23)41-29)32-42(37,38)26-12-7-24(31)8-13-26/h5-15,21-22,29,32,35H,16-19H2,1-4H3/t21-,22-,29-/m1/s1
Standard InChI Key: VJLRAPUULLUHLH-IEOSBIPESA-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: 633.76 | Molecular Weight (Monoisotopic): 633.1979 | AlogP: 3.40 | #Rotatable Bonds: 9 |
| Polar Surface Area: 133.32 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.17 | CX Basic pKa: | CX LogP: 3.25 | CX LogD: 3.19 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.37 | Np Likeness Score: -1.02 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):