ID: ALA4847806
Max Phase: Preclinical
Molecular Formula: C5H4O5
Molecular Weight: 144.08
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(O)/C=C/C(=O)C(=O)O
Standard InChI: InChI=1S/C5H4O5/c6-3(5(9)10)1-2-4(7)8/h1-2H,(H,7,8)(H,9,10)/b2-1+
Standard InChI Key: KRSRJVGQNCNEFU-OWOJBTEDSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 144.08 | Molecular Weight (Monoisotopic): 144.0059 | AlogP: -0.72 | #Rotatable Bonds: 3 |
| Polar Surface Area: 91.67 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.30 | CX Basic pKa: | CX LogP: 0.25 | CX LogD: -6.74 |
| Aromatic Rings: 0 | Heavy Atoms: 10 | QED Weighted: 0.40 | Np Likeness Score: 0.86 |
| 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(1):
