| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2362956
Max Phase: Preclinical
Molecular Formula: C37H48F3N3O7S
Molecular Weight: 735.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)OCCCC[C@@H](C)O3)cc1
Standard InChI: InChI=1S/C37H48F3N3O7S/c1-25-21-43(26(2)24-44)36(45)33-20-30(41-51(46,47)32-16-14-31(48-5)15-17-32)13-18-34(33)50-27(3)8-6-7-19-49-35(25)23-42(4)22-28-9-11-29(12-10-28)37(38,39)40/h9-18,20,25-27,35,41,44H,6-8,19,21-24H2,1-5H3/t25-,26-,27+,35-/m0/s1
Standard InChI Key: LFZLAWVTNRSJHJ-MEOLXUPJSA-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: 735.87 | Molecular Weight (Monoisotopic): 735.3165 | AlogP: 6.44 | #Rotatable Bonds: 10 |
| Polar Surface Area: 117.64 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.45 | CX Basic pKa: 7.85 | CX LogP: 5.08 | CX LogD: 4.78 |
| Aromatic Rings: 3 | Heavy Atoms: 51 | QED Weighted: 0.24 | Np Likeness Score: -0.83 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):