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ID: ALA2037263
Max Phase: Preclinical
Molecular Formula: C14H13N5OS
Molecular Weight: 299.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\NC(N)=S)c1ccc2[nH]c(-c3ccoc3)nc2c1
Standard InChI: InChI=1S/C14H13N5OS/c1-8(18-19-14(15)21)9-2-3-11-12(6-9)17-13(16-11)10-4-5-20-7-10/h2-7H,1H3,(H,16,17)(H3,15,19,21)/b18-8+
Standard InChI Key: VXTACJXMNUITSE-QGMBQPNBSA-N
Associated Targets(Human)
Associated Targets(non-human)
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: 299.36 | Molecular Weight (Monoisotopic): 299.0841 | AlogP: 2.38 | #Rotatable Bonds: 3 |
| Polar Surface Area: 92.23 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.77 | CX Basic pKa: 4.40 | CX LogP: 1.96 | CX LogD: 1.96 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.39 | Np Likeness Score: -1.59 |
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] |
