| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1812653
Max Phase: Preclinical
Molecular Formula: C16H16N2
Molecular Weight: 236.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1cncc(CCCc2c[nH]c3ccccc23)c1
Standard InChI: InChI=1S/C16H16N2/c1-2-9-16-15(8-1)14(12-18-16)7-3-5-13-6-4-10-17-11-13/h1-2,4,6,8-12,18H,3,5,7H2
Standard InChI Key: YBFSGMZRHXSPTL-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: 236.32 | Molecular Weight (Monoisotopic): 236.1313 | AlogP: 3.74 | #Rotatable Bonds: 4 |
| Polar Surface Area: 28.68 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.56 | CX LogP: 3.84 | CX LogD: 3.83 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.73 | Np Likeness Score: -0.39 |
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):