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ID: ALA2037268
Max Phase: Preclinical
Molecular Formula: C21H15N3O3
Molecular Weight: 357.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)c1ccc2[nH]c(-c3ccc(-c4ccc([N+](=O)[O-])cc4)cc3)nc2c1
Standard InChI: InChI=1S/C21H15N3O3/c1-13(25)17-8-11-19-20(12-17)23-21(22-19)16-4-2-14(3-5-16)15-6-9-18(10-7-15)24(26)27/h2-12H,1H3,(H,22,23)
Standard InChI Key: ZTBHGCYEVHKCHT-UHFFFAOYSA-N
Associated Targets(non-human)
Yellow fever virus 1530 Activities
Coxsackievirus B2 343 Activities
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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 |
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Properties
| Molecular Weight: 357.37 | Molecular Weight (Monoisotopic): 357.1113 | AlogP: 5.01 | #Rotatable Bonds: 4 |
| Polar Surface Area: 88.89 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.94 | CX Basic pKa: 4.27 | CX LogP: 4.43 | CX LogD: 4.43 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.32 | Np Likeness Score: -1.14 |
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):