| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5194069
Max Phase: Preclinical
Molecular Formula: C12H11FINO3S
Molecular Weight: 395.19
Associated Items:
Representations
Canonical SMILES: CC(C)OS(=O)(=O)c1ccc(F)c2ncc(I)cc12
Standard InChI: InChI=1S/C12H11FINO3S/c1-7(2)18-19(16,17)11-4-3-10(13)12-9(11)5-8(14)6-15-12/h3-7H,1-2H3
Standard InChI Key: RXNVATVNLFCWPV-UHFFFAOYSA-N
Associated Targets(Human)
Methylcytosine dioxygenase TET2 57 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 395.19 | Molecular Weight (Monoisotopic): 394.9488 | AlogP: 3.09 | #Rotatable Bonds: 3 |
| Polar Surface Area: 56.26 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.53 | CX LogD: 3.53 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.59 | Np Likeness Score: -1.50 |
References
| 1. Palei S, Weisner J, Vogt M, Gontla R, Buchmuller B, Ehrt C, Grabe T, Kleinbölting S, Müller M, Clever GH, Rauh D, Summerer D.. (2022) A high-throughput effector screen identifies a novel small molecule scaffold for inhibition of ten-eleven translocation dioxygenase 2., 13 (12.0): [PMID:36545435] [10.1039/d2md00186a] |
Source
Source(1):