| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5202314
Max Phase: Preclinical
Molecular Formula: C21H14F3N5O3S
Molecular Weight: 473.44
Associated Items:
Representations
Canonical SMILES: O=c1nc(N2CCn3c(-c4ccccc4)cnc3C2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12
Standard InChI: InChI=1S/C21H14F3N5O3S/c22-21(23,24)13-8-14-18(15(9-13)29(31)32)33-20(26-19(14)30)27-6-7-28-16(10-25-17(28)11-27)12-4-2-1-3-5-12/h1-5,8-10H,6-7,11H2
Standard InChI Key: CXQNJEXDQPHCIX-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: 473.44 | Molecular Weight (Monoisotopic): 473.0769 | AlogP: 4.47 | #Rotatable Bonds: 3 |
| Polar Surface Area: 94.16 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.44 | CX LogP: 3.86 | CX LogD: 3.86 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.32 | Np Likeness Score: -1.60 |
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):