| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4282891
Max Phase: Preclinical
Molecular Formula: C22H20BrN3O3
Molecular Weight: 454.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1c2cc(-c3ccc(Br)cc3)n(-c3ccccc3)c2ncn1CCOCCO
Standard InChI: InChI=1S/C22H20BrN3O3/c23-17-8-6-16(7-9-17)20-14-19-21(26(20)18-4-2-1-3-5-18)24-15-25(22(19)28)10-12-29-13-11-27/h1-9,14-15,27H,10-13H2
Standard InChI Key: ZVUYOGCMZKVMGS-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: 454.32 | Molecular Weight (Monoisotopic): 453.0688 | AlogP: 3.63 | #Rotatable Bonds: 7 |
| Polar Surface Area: 69.28 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.16 | CX LogP: 3.60 | CX LogD: 3.60 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.43 | Np Likeness Score: -1.14 |
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):