| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2360358
Max Phase: Preclinical
Molecular Formula: C26H27FN2O4S
Molecular Weight: 482.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2ccc(F)cc2)[C@H](CO)N3C)cc1
Standard InChI: InChI=1S/C26H27FN2O4S/c1-28-24-12-5-18(17-3-8-20(33-2)9-4-17)15-23(24)26-22(25(28)16-30)13-14-29(26)34(31,32)21-10-6-19(27)7-11-21/h3-12,15,22,25-26,30H,13-14,16H2,1-2H3/t22-,25+,26-/m1/s1
Standard InChI Key: GNSHHRJMKAZSTL-ZSQFBXSQSA-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: 482.58 | Molecular Weight (Monoisotopic): 482.1676 | AlogP: 4.06 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.08 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.08 | CX LogP: 3.82 | CX LogD: 3.82 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.59 | Np Likeness Score: -0.42 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):