| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2362773
Max Phase: Preclinical
Molecular Formula: C38H48F3N3O5
Molecular Weight: 683.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C38H48F3N3O5/c1-26-22-44(27(2)25-45)37(47)33-21-32(42-36(46)20-29-11-6-5-7-12-29)17-18-34(33)49-28(3)10-8-9-19-48-35(26)24-43(4)23-30-13-15-31(16-14-30)38(39,40)41/h5-7,11-18,21,26-28,35,45H,8-10,19-20,22-25H2,1-4H3,(H,42,46)/t26-,27-,28+,35-/m1/s1
Standard InChI Key: KTOLAWMRFLMANX-RIKJNLPISA-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: 683.81 | Molecular Weight (Monoisotopic): 683.3546 | AlogP: 6.81 | #Rotatable Bonds: 9 |
| Polar Surface Area: 91.34 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.11 | CX LogP: 6.35 | CX LogD: 5.56 |
| Aromatic Rings: 3 | Heavy Atoms: 49 | QED Weighted: 0.26 | Np Likeness Score: -0.80 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):