| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267266
Max Phase: Preclinical
Molecular Formula: C20H17BrN2O
Molecular Weight: 301.37
Associated Items:
Representations
Canonical SMILES: COc1ccc(Nc2ccc3c[n+]4ccccc4cc3c2)cc1.[Br-]
Standard InChI: InChI=1S/C20H16N2O.BrH/c1-23-20-9-7-17(8-10-20)21-18-6-5-15-14-22-11-3-2-4-19(22)13-16(15)12-18;/h2-14H,1H3;1H
Standard InChI Key: OQUCGPHNMWBDDN-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: 301.37 | Molecular Weight (Monoisotopic): 301.1335 | AlogP: 4.33 | #Rotatable Bonds: 3 |
| Polar Surface Area: 25.36 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.39 | CX LogP: 1.47 | CX LogD: 1.47 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.45 | Np Likeness Score: -0.43 |
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):