| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5208588
Max Phase: Preclinical
Molecular Formula: C15H11F3N6O3S
Molecular Weight: 412.35
Associated Items:
Representations
Canonical SMILES: Cc1nnc2n1CCN(c1nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s1)C2
Standard InChI: InChI=1S/C15H11F3N6O3S/c1-7-20-21-11-6-22(2-3-23(7)11)14-19-13(25)9-4-8(15(16,17)18)5-10(24(26)27)12(9)28-14/h4-5H,2-3,6H2,1H3
Standard InChI Key: CVUPJRFXCUZFKX-UHFFFAOYSA-N
Associated Targets(non-human)
Mycolicibacterium vaccae 371 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 412.35 | Molecular Weight (Monoisotopic): 412.0565 | AlogP: 2.50 | #Rotatable Bonds: 2 |
| Polar Surface Area: 107.05 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.32 | CX LogP: 1.46 | CX LogD: 1.46 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.47 | Np Likeness Score: -1.93 |
References
| 1. Schieferdecker S, Bernal FA, Wojtas KP, Keiff F, Li Y, Dahse HM, Kloss F.. (2022) Development of Predictive Classification Models for Whole Cell Antimycobacterial Activity of Benzothiazinones., 65 (9.0): [PMID:35502994] [10.1021/acs.jmedchem.2c00098] |
Source
Source(1):