| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5203558
Max Phase: Preclinical
Molecular Formula: C17H10F3N5O3S
Molecular Weight: 421.36
Associated Items:
Representations
Canonical SMILES: CN(c1ccc2[nH]ncc2c1)c1nc(=O)c2cc(C(F)(F)F)cc([N+](=O)[O-])c2s1
Standard InChI: InChI=1S/C17H10F3N5O3S/c1-24(10-2-3-12-8(4-10)7-21-23-12)16-22-15(26)11-5-9(17(18,19)20)6-13(25(27)28)14(11)29-16/h2-7H,1H3,(H,21,23)
Standard InChI Key: DILIQGJVBLQVNJ-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: 421.36 | Molecular Weight (Monoisotopic): 421.0456 | AlogP: 4.23 | #Rotatable Bonds: 3 |
| Polar Surface Area: 105.02 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.04 | CX Basic pKa: 2.10 | CX LogP: 3.70 | CX LogD: 3.70 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.39 | Np Likeness Score: -1.80 |
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):