| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5203367
Max Phase: Preclinical
Molecular Formula: C17H14FIN2O2S
Molecular Weight: 456.28
Associated Items:
Representations
Canonical SMILES: O=S(=O)(NCCc1ccccc1)c1ccc(F)c2ncc(I)cc12
Standard InChI: InChI=1S/C17H14FIN2O2S/c18-15-6-7-16(14-10-13(19)11-20-17(14)15)24(22,23)21-9-8-12-4-2-1-3-5-12/h1-7,10-11,21H,8-9H2
Standard InChI Key: RSSVYLLEWIOTAJ-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: 456.28 | Molecular Weight (Monoisotopic): 455.9805 | AlogP: 3.50 | #Rotatable Bonds: 5 |
| Polar Surface Area: 59.06 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.47 | CX Basic pKa: | CX LogP: 4.05 | CX LogD: 4.04 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.60 | Np Likeness Score: -1.80 |
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):