| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1812657
Max Phase: Preclinical
Molecular Formula: C10H9N5
Molecular Weight: 199.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc2c(Cc3nnn[nH]3)c[nH]c2c1
Standard InChI: InChI=1S/C10H9N5/c1-2-4-9-8(3-1)7(6-11-9)5-10-12-14-15-13-10/h1-4,6,11H,5H2,(H,12,13,14,15)
Standard InChI Key: MJTYMRKMNLLKEA-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: 199.22 | Molecular Weight (Monoisotopic): 199.0858 | AlogP: 1.27 | #Rotatable Bonds: 2 |
| 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: 4.84 | CX Basic pKa: | CX LogP: 1.29 | CX LogD: -0.28 |
| Aromatic Rings: 3 | Heavy Atoms: 15 | QED Weighted: 0.65 | Np Likeness Score: -1.42 |
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):