| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5169988
Max Phase: Preclinical
Molecular Formula: C15H17FIN3O3S
Molecular Weight: 465.29
Associated Items:
Representations
Canonical SMILES: O=S(=O)(NCCN1CCOCC1)c1ccc(F)c2ncc(I)cc12
Standard InChI: InChI=1S/C15H17FIN3O3S/c16-13-1-2-14(12-9-11(17)10-18-15(12)13)24(21,22)19-3-4-20-5-7-23-8-6-20/h1-2,9-10,19H,3-8H2
Standard InChI Key: CLZGDQBJITVQKS-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: 465.29 | Molecular Weight (Monoisotopic): 465.0019 | AlogP: 1.59 | #Rotatable Bonds: 5 |
| Polar Surface Area: 71.53 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.47 | CX Basic pKa: 5.38 | CX LogP: 1.83 | CX LogD: 1.83 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.68 | Np Likeness Score: -2.37 |
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):