| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4285244
Max Phase: Preclinical
Molecular Formula: C21H18BrN3O3
Molecular Weight: 440.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1c2cc(-c3ccc(Br)cc3)n(-c3ccccc3)c2ncn1CC(O)CO
Standard InChI: InChI=1S/C21H18BrN3O3/c22-15-8-6-14(7-9-15)19-10-18-20(25(19)16-4-2-1-3-5-16)23-13-24(21(18)28)11-17(27)12-26/h1-10,13,17,26-27H,11-12H2
Standard InChI Key: PUNNAAHSQXDGSS-UHFFFAOYSA-N
Associated Targets(non-human)
unidentified influenza virus 265 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: 440.30 | Molecular Weight (Monoisotopic): 439.0532 | AlogP: 2.97 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.28 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.97 | CX Basic pKa: 1.21 | CX LogP: 3.01 | CX LogD: 3.01 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.50 | Np Likeness Score: -0.91 |
References
| 1. Pathania S, Rawal RK.. (2018) Pyrrolopyrimidines: An update on recent advancements in their medicinal attributes., 157 [PMID:30114661] [10.1016/j.ejmech.2018.08.023] |
Source
Source(1):