| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5193408
Max Phase: Preclinical
Molecular Formula: C13H9FIN3O3S
Molecular Weight: 433.20
Associated Items:
Representations
Canonical SMILES: Cc1oncc1NS(=O)(=O)c1ccc(F)c2ncc(I)cc12
Standard InChI: InChI=1S/C13H9FIN3O3S/c1-7-11(6-17-21-7)18-22(19,20)12-3-2-10(14)13-9(12)4-8(15)5-16-13/h2-6,18H,1H3
Standard InChI Key: VRNAMGPYWFJMKJ-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: 433.20 | Molecular Weight (Monoisotopic): 432.9393 | AlogP: 3.08 | #Rotatable Bonds: 3 |
| Polar Surface Area: 85.09 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.19 | CX Basic pKa: | CX LogP: 2.25 | CX LogD: 1.47 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.64 | Np Likeness Score: -2.23 |
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):