| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2360141
Max Phase: Preclinical
Molecular Formula: C37H47F3N4O5
Molecular Weight: 684.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CCCCO[C@H](CN(C)Cc2ccccc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1
Standard InChI: InChI=1S/C37H47F3N4O5/c1-25-21-44(26(2)24-45)35(46)32-20-31(42-36(47)41-30-15-13-29(14-16-30)37(38,39)40)17-18-33(32)49-27(3)10-8-9-19-48-34(25)23-43(4)22-28-11-6-5-7-12-28/h5-7,11-18,20,25-27,34,45H,8-10,19,21-24H2,1-4H3,(H2,41,42,47)/t25-,26+,27-,34-/m1/s1
Standard InChI Key: RBOAJFBNHJWMOW-GMERYBDXSA-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: 684.80 | Molecular Weight (Monoisotopic): 684.3499 | AlogP: 7.28 | #Rotatable Bonds: 8 |
| 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: 11.58 | CX Basic pKa: 8.31 | CX LogP: 6.43 | CX LogD: 5.46 |
| Aromatic Rings: 3 | Heavy Atoms: 49 | QED Weighted: 0.23 | Np Likeness Score: -0.76 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):