| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4859276
Max Phase: Preclinical
Molecular Formula: C7H7F3O5
Molecular Weight: 228.12
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C(CC(O)(C(=O)O)C(F)(F)F)C(=O)O
Standard InChI: InChI=1S/C7H7F3O5/c1-3(4(11)12)2-6(15,5(13)14)7(8,9)10/h15H,1-2H2,(H,11,12)(H,13,14)
Standard InChI Key: BXEDABZIAFVUQI-UHFFFAOYSA-N
Associated Targets(Human)
TET2 Tchem Methylcytosine dioxygenase TET2 (57 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 228.12 | Molecular Weight (Monoisotopic): 228.0246 | AlogP: 0.40 | #Rotatable Bonds: 4 |
| Polar Surface Area: 94.83 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.01 | CX Basic pKa: | CX LogP: 0.66 | CX LogD: -6.08 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.60 | Np Likeness Score: 0.60 |
References
| 1. Tiwari AD, Guan Y, Grabowski DR, Maciejewski JP, Jha BK, Phillips JG.. (2021) SAR insights into TET2 catalytic domain inhibition: Synthesis of 2-Hydroxy-4-Methylene-pentanedicarboxylates., 39 [PMID:33894507] [10.1016/j.bmc.2021.116141] |
Source
Source(1):