| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276200
Max Phase: Preclinical
Molecular Formula: C19H15BrN2
Molecular Weight: 271.34
Associated Items:
Representations
Canonical SMILES: [Br-].c1ccc(Nc2ccc3c[n+]4ccccc4cc3c2)cc1
Standard InChI: InChI=1S/C19H14N2.BrH/c1-2-6-17(7-3-1)20-18-10-9-15-14-21-11-5-4-8-19(21)13-16(15)12-18;/h1-14H;1H
Standard InChI Key: VQLUGIJUSZHXJK-UHFFFAOYSA-N
Associated Targets(non-human)
Indoleamine 2,3-dioxygenase 1 313 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 271.34 | Molecular Weight (Monoisotopic): 271.1230 | AlogP: 4.32 | #Rotatable Bonds: 2 |
| Polar Surface Area: 16.13 | 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: | CX LogP: 1.63 | CX LogD: 1.63 |
| Aromatic Rings: 4 | Heavy Atoms: 21 | QED Weighted: 0.42 | Np Likeness Score: -0.49 |
References
| 1. Singh R, Salunke DB.. (2021) Diverse chemical space of indoleamine-2,3-dioxygenase 1 (Ido1) inhibitors., 211 [PMID:33341650] [10.1016/j.ejmech.2020.113071] |
Source
Source(1):