| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272461
Max Phase: Preclinical
Molecular Formula: C15H13N7O2S
Molecular Weight: 355.38
Associated Items:
Representations
Canonical SMILES: N#CCNS(=O)(=O)c1ccc(-c2nnn(Cc3ccncc3)n2)cc1
Standard InChI: InChI=1S/C15H13N7O2S/c16-7-10-18-25(23,24)14-3-1-13(2-4-14)15-19-21-22(20-15)11-12-5-8-17-9-6-12/h1-6,8-9,18H,10-11H2
Standard InChI Key: RKXOWYHBPBYOFE-UHFFFAOYSA-N
Associated Targets(non-human)
Mycobacterium tuberculosis 203094 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: 355.38 | Molecular Weight (Monoisotopic): 355.0851 | AlogP: 0.59 | #Rotatable Bonds: 6 |
| Polar Surface Area: 126.45 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.70 | CX Basic pKa: 4.85 | CX LogP: 1.09 | CX LogD: 1.09 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.64 | Np Likeness Score: -2.40 |
References
| 1. Sharma A, De Rosa M, Singla N, Singh G, Barnwal RP, Pandey A.. (2021) Tuberculosis: An Overview of the Immunogenic Response, Disease Progression, and Medicinal Chemistry Efforts in the Last Decade toward the Development of Potential Drugs for Extensively Drug-Resistant Tuberculosis Strains., 64 (8.0): [PMID:33826327] [10.1021/acs.jmedchem.0c01833] |
Source
Source(1):