| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4777898
Max Phase: Preclinical
Molecular Formula: C17H12F3N3O5S
Molecular Weight: 427.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNC(=O)c2sc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[n+]2[O-])cc1
Standard InChI: InChI=1S/C17H12F3N3O5S/c1-28-11-4-2-9(3-5-11)8-21-15(24)16-22(25)12-6-10(17(18,19)20)7-13(23(26)27)14(12)29-16/h2-7H,8H2,1H3,(H,21,24)
Standard InChI Key: NGRFUVBHTJBECA-UHFFFAOYSA-N
Associated Targets(non-human)
Mycolicibacterium aurum 354 Activities
Mycolicibacterium vaccae 371 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Vero 26788 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mycobacterium tuberculosis 203094 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 427.36 | Molecular Weight (Monoisotopic): 427.0450 | AlogP: 3.40 | #Rotatable Bonds: 5 |
| Polar Surface Area: 108.41 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.11 | CX Basic pKa: | CX LogP: 3.28 | CX LogD: 3.28 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.29 | Np Likeness Score: -1.04 |
References
| 1. Liu, Rui, Markley, Lowell, Miller, Patricia A., Franzblau, Scott, Shetye, Gauri, Ma, Rui, Savkova, Karin, Mikusova, Katarina, Lee, Bei Shi, Pethe, Kevin, Moraski, Garrett C., Miller, Marvin J.. (2021) Hydride-induced Meisenheimer complex formation reflects activity of nitro aromatic anti-tuberculosis compounds, 12 (1): [PMID:34046598] [10.1039/d0md00390e] |
Source
Source(1):