| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5279392
Max Phase: Preclinical
Molecular Formula: C16H16F3N3O2S
Molecular Weight: 371.38
Associated Items:
Representations
Canonical SMILES: O=C(CSc1nc2cccc(F)c2c(=O)[nH]1)NC1CCC(F)(F)CC1
Standard InChI: InChI=1S/C16H16F3N3O2S/c17-10-2-1-3-11-13(10)14(24)22-15(21-11)25-8-12(23)20-9-4-6-16(18,19)7-5-9/h1-3,9H,4-8H2,(H,20,23)(H,21,22,24)
Standard InChI Key: LHVUYKSAYFRGBW-UHFFFAOYSA-N
Associated Targets(non-human)
Mycolicibacterium smegmatis 8003 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: 371.38 | Molecular Weight (Monoisotopic): 371.0915 | AlogP: 2.85 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.85 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.57 | CX Basic pKa: 2.70 | CX LogP: 2.16 | CX LogD: 2.14 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.64 | Np Likeness Score: -1.82 |
References
| 1. Urban M, Šlachtová V, Brulíková L.. (2021) Small organic molecules targeting the energy metabolism of Mycobacterium tuberculosis., 212 [PMID:33422979] [10.1016/j.ejmech.2020.113139] |
Source
Source(1):