| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5196825
Max Phase: Preclinical
Molecular Formula: C14H15FINO3S
Molecular Weight: 423.25
Associated Items:
Representations
Canonical SMILES: CCCCCOS(=O)(=O)c1ccc(F)c2ncc(I)cc12
Standard InChI: InChI=1S/C14H15FINO3S/c1-2-3-4-7-20-21(18,19)13-6-5-12(15)14-11(13)8-10(16)9-17-14/h5-6,8-9H,2-4,7H2,1H3
Standard InChI Key: FREYSIMBJXNWDI-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: 423.25 | Molecular Weight (Monoisotopic): 422.9801 | AlogP: 3.87 | #Rotatable Bonds: 6 |
| 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: 4.53 | CX LogD: 4.53 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.40 | Np Likeness Score: -1.26 |
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):