| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5290934
Max Phase: Preclinical
Molecular Formula: C22H15BrN2O3
Molecular Weight: 435.28
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cccc(Oc2ccccc2)c1)c1[nH]c(=O)c2ccccc2c1Br
Standard InChI: InChI=1S/C22H15BrN2O3/c23-19-17-11-4-5-12-18(17)21(26)25-20(19)22(27)24-14-7-6-10-16(13-14)28-15-8-2-1-3-9-15/h1-13H,(H,24,27)(H,25,26)
Standard InChI Key: GCATUZFJEZFAFG-UHFFFAOYSA-N
Associated Targets(non-human)
Genome polyprotein 620 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: 435.28 | Molecular Weight (Monoisotopic): 434.0266 | AlogP: 5.34 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.19 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.76 | CX Basic pKa: | CX LogP: 4.21 | CX LogD: 4.19 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.46 | Np Likeness Score: -1.02 |
References
| 1. Voss S, Nitsche C.. (2021) Targeting the protease of West Nile virus., 12 (8.0): [PMID:34458734] [10.1039/D1MD00080B] |
Source
Source(1):