| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3561808
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(Cc2ccc(C(F)(F)F)cc2)C(NCc2cccc(C(F)(F)F)c2)=NC1c1ccccc1C(F)(F)F
Standard InChI: InChI=1S/C30H24F9N3O2/c1-17-24(26(43)44-2)25(22-8-3-4-9-23(22)30(37,38)39)41-27(40-15-19-6-5-7-21(14-19)29(34,35)36)42(17)16-18-10-12-20(13-11-18)28(31,32)33/h3-14,25H,15-16H2,1-2H3,(H,40,41)
Standard InChI Key: JHAHTKTUDGDSSI-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: 9.66 | CX LogP: 7.69 | CX LogD: 5.65 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.22 | Np Likeness Score: -0.96 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):