| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5208937
Max Phase: Preclinical
Molecular Formula: C16H18F3N3O3S
Molecular Weight: 389.40
Associated Items:
Representations
Canonical SMILES: CCCCCCN(C)c1nc(=O)c2cc(C(F)(F)F)cc([N+](=O)[O-])c2s1
Standard InChI: InChI=1S/C16H18F3N3O3S/c1-3-4-5-6-7-21(2)15-20-14(23)11-8-10(16(17,18)19)9-12(22(24)25)13(11)26-15/h8-9H,3-7H2,1-2H3
Standard InChI Key: UVXLSZMQHATCFW-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 |
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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: 389.40 | Molecular Weight (Monoisotopic): 389.1021 | AlogP: 4.60 | #Rotatable Bonds: 7 |
| Polar Surface Area: 76.34 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.78 | CX LogD: 4.78 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.39 | Np Likeness Score: -1.44 |
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):