| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1812552
Max Phase: Preclinical
Molecular Formula: C12H8FNO4
Molecular Weight: 249.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C(=Cc1c[nH]c2cc(F)ccc12)C(=O)O
Standard InChI: InChI=1S/C12H8FNO4/c13-7-1-2-8-6(5-14-10(8)4-7)3-9(11(15)16)12(17)18/h1-5,14H,(H,15,16)(H,17,18)
Standard InChI Key: YABYWBVLDCDXDQ-UHFFFAOYSA-N
Associated Targets(non-human)
Tryptophan 2,3-dioxygenase 195 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 249.20 | Molecular Weight (Monoisotopic): 249.0437 | AlogP: 1.86 | #Rotatable Bonds: 3 |
| Polar Surface Area: 90.39 | Molecular Species: ACID | HBA: 2 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.72 | CX Basic pKa: | CX LogP: 1.96 | CX LogD: -4.77 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.44 | Np Likeness Score: -0.49 |
References
| 1. Dolusić E, Larrieu P, Moineaux L, Stroobant V, Pilotte L, Colau D, Pochet L, Van den Eynde B, Masereel B, Wouters J, Frédérick R.. (2011) Tryptophan 2,3-dioxygenase (TDO) inhibitors. 3-(2-(pyridyl)ethenyl)indoles as potential anticancer immunomodulators., 54 (15): [PMID:21726069] [10.1021/jm2006782] |
Source
Source(1):