| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4855677
Max Phase: Preclinical
Molecular Formula: C7H10O5
Molecular Weight: 174.15
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C(CC(C)(O)C(=O)O)C(=O)O
Standard InChI: InChI=1S/C7H10O5/c1-4(5(8)9)3-7(2,12)6(10)11/h12H,1,3H2,2H3,(H,8,9)(H,10,11)
Standard InChI Key: MTKAWYCBZAZECN-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: 174.15 | Molecular Weight (Monoisotopic): 174.0528 | AlogP: -0.15 | #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: 3.43 | CX Basic pKa: | CX LogP: 0.06 | CX LogD: -6.36 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.52 | Np Likeness Score: 1.44 |
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):