| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4439268
Max Phase: Preclinical
Molecular Formula: C17H10N4O5
Molecular Weight: 350.29
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1Nc2c(cccc2[N+](=O)[O-])/C1=N/NC(=O)c1cc2ccccc2o1
Standard InChI: InChI=1S/C17H10N4O5/c22-16(13-8-9-4-1-2-7-12(9)26-13)20-19-15-10-5-3-6-11(21(24)25)14(10)18-17(15)23/h1-8H,(H,20,22)(H,18,19,23)
Standard InChI Key: RIGBZZUSVPWVFX-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: 350.29 | Molecular Weight (Monoisotopic): 350.0651 | AlogP: 2.43 | #Rotatable Bonds: 3 |
| Polar Surface Area: 126.84 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.18 | CX Basic pKa: | CX LogP: 2.25 | CX LogD: 2.18 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.55 | Np Likeness Score: -1.34 |
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):