| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2037267
Max Phase: Preclinical
Molecular Formula: C17H11Cl2N3
Molecular Weight: 328.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)c2ccccc12
Standard InChI: InChI=1S/C17H11Cl2N3/c18-12-7-15-16(8-13(12)19)22-17(21-15)11-5-6-14(20)10-4-2-1-3-9(10)11/h1-8H,20H2,(H,21,22)
Standard InChI Key: PDXVMHAAFBYXRP-UHFFFAOYSA-N
Associated Targets(non-human)
Yellow fever virus 1530 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: 328.20 | Molecular Weight (Monoisotopic): 327.0330 | AlogP: 5.27 | #Rotatable Bonds: 1 |
| Polar Surface Area: 54.70 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.22 | CX Basic pKa: 5.06 | CX LogP: 4.65 | CX LogD: 4.65 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.47 | Np Likeness Score: -0.84 |
References
| 1. Vitale G, Corona P, Loriga M, Carta A, Paglietti G, Giliberti G, Sanna G, Farci P, Marongiu ME, La Colla P.. (2012) 5-acetyl-2-arylbenzimidazoles as antiviral agents. Part 4., 53 [PMID:22513121] [10.1016/j.ejmech.2012.03.038] |
Source
Source(1):