| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3561562
Max Phase: Preclinical
Molecular Formula: C30H24F9N3O2
Molecular Weight: 629.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C1=C(C)N(Cc2ccccc2C(F)(F)F)C(NCc2ccc(C(F)(F)F)cc2)=NC1c1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C30H24F9N3O2/c1-17-24(26(43)44-2)25(19-9-13-22(14-10-19)29(34,35)36)41-27(40-15-18-7-11-21(12-8-18)28(31,32)33)42(17)16-20-5-3-4-6-23(20)30(37,38)39/h3-14,25H,15-16H2,1-2H3,(H,40,41)
Standard InChI Key: XDQBEJXGBXNYHE-UHFFFAOYSA-N
Associated Targets(non-human)
RNA-editing ligase 1, mitochondrial 130 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: 629.52 | Molecular Weight (Monoisotopic): 629.1725 | AlogP: 7.89 | #Rotatable Bonds: 6 |
| Polar Surface Area: 53.93 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.63 | CX LogP: 7.69 | CX LogD: 5.67 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.22 | Np Likeness Score: -0.86 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):