| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1812550
Max Phase: Preclinical
Molecular Formula: C14H11FN2O2
Molecular Weight: 258.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)/C(C#N)=C/c1c[nH]c2cc(F)ccc12
Standard InChI: InChI=1S/C14H11FN2O2/c1-2-19-14(18)9(7-16)5-10-8-17-13-6-11(15)3-4-12(10)13/h3-6,8,17H,2H2,1H3/b9-5+
Standard InChI Key: FEBZIDUDFVQQJL-WEVVVXLNSA-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: 258.25 | Molecular Weight (Monoisotopic): 258.0805 | AlogP: 2.78 | #Rotatable Bonds: 3 |
| Polar Surface Area: 65.88 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.93 | CX LogD: 2.93 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.52 | Np Likeness Score: -1.18 |
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):