| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2362887
Max Phase: Preclinical
Molecular Formula: C32H38F3N3O6S
Molecular Weight: 649.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)O3)cc1
Standard InChI: InChI=1S/C32H38F3N3O6S/c1-21-17-38(22(2)20-39)31(40)16-24-15-26(36-45(41,42)28-12-10-27(43-4)11-13-28)9-14-29(24)44-30(21)19-37(3)18-23-5-7-25(8-6-23)32(33,34)35/h5-15,21-22,30,36,39H,16-20H2,1-4H3/t21-,22+,30+/m0/s1
Standard InChI Key: MMCQQUXWRQHPLM-IABYTQIASA-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: 649.73 | Molecular Weight (Monoisotopic): 649.2433 | AlogP: 4.80 | #Rotatable Bonds: 10 |
| Polar Surface Area: 108.41 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.58 | CX Basic pKa: 7.97 | CX LogP: 3.62 | CX LogD: 3.27 |
| Aromatic Rings: 3 | Heavy Atoms: 45 | QED Weighted: 0.33 | Np Likeness Score: -0.92 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):