| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4552407
Max Phase: Preclinical
Molecular Formula: C16H15N5O4
Molecular Weight: 341.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1c(C)n(-c2ccc(-c3nnn[nH]3)cc2)cc(O)c1=O
Standard InChI: InChI=1S/C16H15N5O4/c1-3-25-16(24)13-9(2)21(8-12(22)14(13)23)11-6-4-10(5-7-11)15-17-19-20-18-15/h4-8,22H,3H2,1-2H3,(H,17,18,19,20)
Standard InChI Key: FLKLGBURPRYAPQ-UHFFFAOYSA-N
Associated Targets(non-human)
PA Polymerase acidic protein (806 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 341.33 | Molecular Weight (Monoisotopic): 341.1124 | AlogP: 1.21 | #Rotatable Bonds: 4 |
| Polar Surface Area: 122.99 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.31 | CX Basic pKa: | CX LogP: 1.96 | CX LogD: 0.36 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.68 | Np Likeness Score: -1.18 |
References
| 1. Credille CV, Chen Y, Cohen SM.. (2016) Fragment-Based Identification of Influenza Endonuclease Inhibitors., 59 (13): [PMID:27291165] [10.1021/acs.jmedchem.6b00628] |
Source
Source(1):