| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4790894
Max Phase: Preclinical
Molecular Formula: C14H12O4
Molecular Weight: 244.25
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc(-c2cccc(CO)c2)ccc1O
Standard InChI: InChI=1S/C14H12O4/c15-8-9-2-1-3-10(6-9)11-4-5-13(16)12(7-11)14(17)18/h1-7,15-16H,8H2,(H,17,18)
Standard InChI Key: WGNCKEQXKDIOQC-UHFFFAOYSA-N
Associated Targets(Human)
2-amino-3-carboxymuconate-6-semialdehyde decarboxylase 133 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: 244.25 | Molecular Weight (Monoisotopic): 244.0736 | AlogP: 2.25 | #Rotatable Bonds: 3 |
| Polar Surface Area: 77.76 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.70 | CX Basic pKa: | CX LogP: 2.86 | CX LogD: -0.64 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.77 | Np Likeness Score: 0.26 |
References
| 1. Yang Y,Borel T,de Azambuja F,Johnson D,Sorrentino JP,Udokwu C,Davis I,Liu A,Altman RA. (2021) Diflunisal Derivatives as Modulators of ACMS Decarboxylase Targeting the Tryptophan-Kynurenine Pathway., 64 (1.0): [PMID:33369426] [10.1021/acs.jmedchem.0c01762] |
Source
Source(1):