| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4777943
Max Phase: Preclinical
Molecular Formula: C13H9F2NO2
Molecular Weight: 249.22
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC(=O)c1cc(-c2ccc(F)cc2F)ccc1O
Standard InChI: InChI=1S/C13H9F2NO2/c14-8-2-3-9(11(15)6-8)7-1-4-12(17)10(5-7)13(16)18/h1-6,17H,(H2,16,18)
Standard InChI Key: VSEXXLFTHZSNSV-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: 249.22 | Molecular Weight (Monoisotopic): 249.0601 | AlogP: 2.44 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.32 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.92 | CX Basic pKa: | CX LogP: 3.10 | CX LogD: 2.99 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.86 | Np Likeness Score: -0.82 |
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):