| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3806034
Max Phase: Preclinical
Molecular Formula: C17H17F3N2O3S
Molecular Weight: 386.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H]1COC2(CCN(c3nc(=O)c4cc(C(F)(F)F)ccc4s3)CC2)O1
Standard InChI: InChI=1S/C17H17F3N2O3S/c1-10-9-24-16(25-10)4-6-22(7-5-16)15-21-14(23)12-8-11(17(18,19)20)2-3-13(12)26-15/h2-3,8,10H,4-7,9H2,1H3/t10-/m0/s1
Standard InChI Key: ZGDOIVVVBPEGGP-JTQLQIEISA-N
Associated Targets(non-human)
Mycobacterium tuberculosis 203094 Activities
FAD-dependent decaprenylphosphoryl-beta-D-ribofuranose 2-oxidase 13 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: Small molecule | 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: 386.40 | Molecular Weight (Monoisotopic): 386.0912 | AlogP: 3.41 | #Rotatable Bonds: 1 |
| Polar Surface Area: 51.66 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.71 | CX LogD: 3.71 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.75 | Np Likeness Score: -1.19 |
References
| 1. Tiwari R, Miller PA, Chiarelli LR, Mori G, Šarkan M, Centárová I, Cho S, Mikušová K, Franzblau SG, Oliver AG, Miller MJ.. (2016) Design, Syntheses, and Anti-TB Activity of 1,3-Benzothiazinone Azide and Click Chemistry Products Inspired by BTZ043., 7 (3): [PMID:26985313] [10.1021/acsmedchemlett.5b00424] |
Source
Source(1):