| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5203104
Max Phase: Preclinical
Molecular Formula: C20H18F3N3O3S
Molecular Weight: 437.44
Associated Items:
Representations
Canonical SMILES: CCCCN(Cc1ccccc1)c1nc(=O)c2cc(C(F)(F)F)cc([N+](=O)[O-])c2s1
Standard InChI: InChI=1S/C20H18F3N3O3S/c1-2-3-9-25(12-13-7-5-4-6-8-13)19-24-18(27)15-10-14(20(21,22)23)11-16(26(28)29)17(15)30-19/h4-8,10-11H,2-3,9,12H2,1H3
Standard InChI Key: JXIFREKLNVXOBO-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: 437.44 | Molecular Weight (Monoisotopic): 437.1021 | AlogP: 5.39 | #Rotatable Bonds: 7 |
| Polar Surface Area: 76.34 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.61 | CX LogD: 5.61 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.37 | Np Likeness Score: -1.58 |
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):