| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1812658
Max Phase: Preclinical
Molecular Formula: C11H11N5
Molecular Weight: 213.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc2c(CCc3nnn[nH]3)c[nH]c2c1
Standard InChI: InChI=1S/C11H11N5/c1-2-4-10-9(3-1)8(7-12-10)5-6-11-13-15-16-14-11/h1-4,7,12H,5-6H2,(H,13,14,15,16)
Standard InChI Key: IMXAYMFKAFGJBH-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: 213.24 | Molecular Weight (Monoisotopic): 213.1014 | AlogP: 1.47 | #Rotatable Bonds: 3 |
| Polar Surface Area: 70.25 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.08 | CX Basic pKa: | CX LogP: 1.73 | CX LogD: 0.19 |
| Aromatic Rings: 3 | Heavy Atoms: 16 | QED Weighted: 0.69 | Np Likeness Score: -1.33 |
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):