| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5197458
Max Phase: Preclinical
Molecular Formula: C20H17F3N6O4S
Molecular Weight: 494.46
Associated Items:
Representations
Canonical SMILES: O=C(CN1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1)Nc1ccccn1
Standard InChI: InChI=1S/C20H17F3N6O4S/c21-20(22,23)12-9-13-17(14(10-12)29(32)33)34-19(26-18(13)31)28-7-5-27(6-8-28)11-16(30)25-15-3-1-2-4-24-15/h1-4,9-10H,5-8,11H2,(H,24,25,30)
Standard InChI Key: IINZIFAPOJWHLL-UHFFFAOYSA-N
Associated Targets(Human)
HeLa 62764 Activities
Associated Targets(non-human)
Mycolicibacterium vaccae 371 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 494.46 | Molecular Weight (Monoisotopic): 494.0984 | AlogP: 2.74 | #Rotatable Bonds: 5 |
| Polar Surface Area: 121.57 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.84 | CX Basic pKa: 4.39 | CX LogP: 2.70 | CX LogD: 2.70 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.42 | Np Likeness Score: -2.27 |
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):