| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4451227
Max Phase: Preclinical
Molecular Formula: C23H15N3O3
Molecular Weight: 381.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(N/N=C1\C(=O)N(c2ccccc2)c2ccccc21)c1cc2ccccc2o1
Standard InChI: InChI=1S/C23H15N3O3/c27-22(20-14-15-8-4-7-13-19(15)29-20)25-24-21-17-11-5-6-12-18(17)26(23(21)28)16-9-2-1-3-10-16/h1-14H,(H,25,27)/b24-21-
Standard InChI Key: COCRTAQATUJASH-FLFQWRMESA-N
Associated Targets(non-human)
DNA gyrase subunit A/DNA gyrase subunit B 505 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: 381.39 | Molecular Weight (Monoisotopic): 381.1113 | AlogP: 4.25 | #Rotatable Bonds: 3 |
| Polar Surface Area: 74.91 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.19 | CX Basic pKa: | CX LogP: 3.83 | CX LogD: 3.83 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.54 | Np Likeness Score: -1.24 |
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):