| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3885240
Max Phase: Preclinical
Molecular Formula: C18H11FN4
Molecular Weight: 302.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Fc1ccc(/N=N/c2cnc3cc4ccccc4cc3n2)cc1
Standard InChI: InChI=1S/C18H11FN4/c19-14-5-7-15(8-6-14)22-23-18-11-20-16-9-12-3-1-2-4-13(12)10-17(16)21-18/h1-11H/b23-22+
Standard InChI Key: PTGAORPQXWAEDS-GHVJWSGMSA-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: 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: 302.31 | Molecular Weight (Monoisotopic): 302.0968 | AlogP: 5.34 | #Rotatable Bonds: 2 |
| Polar Surface Area: 50.50 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.43 | CX LogD: 5.43 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.37 | Np Likeness Score: -1.07 |
References
| 1. Chaudhari K, Surana S, Jain P, Patel HM.. (2016) Mycobacterium Tuberculosis (MTB) GyrB inhibitors: An attractive approach for developing novel drugs against TB., 124 [PMID:27569197] [10.1016/j.ejmech.2016.08.034] |
Source
Source(1):