| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2362933
Max Phase: Preclinical
Molecular Formula: C32H37F3N4O5
Molecular Weight: 614.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)Nc2ccc3c(c2)C(=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/C32H37F3N4O5/c1-20-16-39(21(2)19-40)30(41)27-15-25(37-31(42)36-24-9-12-26(43-4)13-10-24)11-14-28(27)44-29(20)18-38(3)17-22-5-7-23(8-6-22)32(33,34)35/h5-15,20-21,29,40H,16-19H2,1-4H3,(H2,36,37,42)/t20-,21+,29-/m1/s1
Standard InChI Key: JRHQODKPGBTKIY-HNMNOHOESA-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: 614.67 | Molecular Weight (Monoisotopic): 614.2716 | AlogP: 5.71 | #Rotatable Bonds: 9 |
| Polar Surface Area: 103.37 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.78 | CX Basic pKa: 8.15 | CX LogP: 4.88 | CX LogD: 4.05 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.29 | Np Likeness Score: -0.84 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):