| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5203546
Max Phase: Preclinical
Molecular Formula: C22H27F3N4O3S
Molecular Weight: 484.54
Associated Items:
Representations
Canonical SMILES: CN1CCC(CCC2CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)CC1
Standard InChI: InChI=1S/C22H27F3N4O3S/c1-27-8-4-14(5-9-27)2-3-15-6-10-28(11-7-15)21-26-20(30)17-12-16(22(23,24)25)13-18(29(31)32)19(17)33-21/h12-15H,2-11H2,1H3
Standard InChI Key: SOXMRNJOIBSSGP-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: 484.54 | Molecular Weight (Monoisotopic): 484.1756 | AlogP: 4.92 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.58 | Molecular Species: BASE | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.42 | CX LogP: 4.57 | CX LogD: 2.56 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.44 | Np Likeness Score: -1.28 |
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):