| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5196795
Max Phase: Preclinical
Molecular Formula: C18H14F3N3O4S
Molecular Weight: 425.39
Associated Items:
Representations
Canonical SMILES: CN(c1ccc(CCO)cc1)c1nc(=O)c2cc(C(F)(F)F)cc([N+](=O)[O-])c2s1
Standard InChI: InChI=1S/C18H14F3N3O4S/c1-23(12-4-2-10(3-5-12)6-7-25)17-22-16(26)13-8-11(18(19,20)21)9-14(24(27)28)15(13)29-17/h2-5,8-9,25H,6-7H2,1H3
Standard InChI Key: XNBUCTKFBGQXLG-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: 425.39 | Molecular Weight (Monoisotopic): 425.0657 | AlogP: 3.89 | #Rotatable Bonds: 5 |
| Polar Surface Area: 96.57 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.90 | CX LogD: 3.90 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.49 | Np Likeness Score: -1.18 |
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):