| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4549325
Max Phase: Preclinical
Molecular Formula: C17H11N3O4
Molecular Weight: 321.29
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1Nc2c(O)cccc2/C1=N/NC(=O)c1cc2ccccc2o1
Standard InChI: InChI=1S/C17H11N3O4/c21-11-6-3-5-10-14(11)18-17(23)15(10)19-20-16(22)13-8-9-4-1-2-7-12(9)24-13/h1-8,21H,(H,20,22)(H,18,19,23)
Standard InChI Key: ITKVNXNRJGCYBG-UHFFFAOYSA-N
Associated Targets(non-human)
Proteus vulgaris 5823 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: 321.29 | Molecular Weight (Monoisotopic): 321.0750 | AlogP: 2.22 | #Rotatable Bonds: 2 |
| Polar Surface Area: 103.93 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.21 | CX Basic pKa: | CX LogP: 2.00 | CX LogD: 1.94 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.50 | Np Likeness Score: -0.79 |
References
| 1. Xu Z, Zhao S, Lv Z, Feng L, Wang Y, Zhang F, Bai L, Deng J.. (2019) Benzofuran derivatives and their anti-tubercular, anti-bacterial activities., 162 [PMID:30448416] [10.1016/j.ejmech.2018.11.025] |
Source
Source(1):