| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5202384
Max Phase: Preclinical
Molecular Formula: C20H13F3N6O3S
Molecular Weight: 474.42
Associated Items:
Representations
Canonical SMILES: O=c1nc(N2CCn3c(nnc3-c3ccccc3)C2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12
Standard InChI: InChI=1S/C20H13F3N6O3S/c21-20(22,23)12-8-13-16(14(9-12)29(31)32)33-19(24-18(13)30)27-6-7-28-15(10-27)25-26-17(28)11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2
Standard InChI Key: ODBFLTJIPWNQLQ-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: 474.42 | Molecular Weight (Monoisotopic): 474.0722 | AlogP: 3.86 | #Rotatable Bonds: 3 |
| 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: 1.58 | CX LogP: 3.36 | CX LogD: 3.36 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.33 | Np Likeness Score: -1.92 |
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):