| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272381
Max Phase: Preclinical
Molecular Formula: C16H18N6O4S
Molecular Weight: 390.43
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2nnn(Cc3ccncc3)n2)ccc1S(=O)(=O)NCCO
Standard InChI: InChI=1S/C16H18N6O4S/c1-26-14-10-13(2-3-15(14)27(24,25)18-8-9-23)16-19-21-22(20-16)11-12-4-6-17-7-5-12/h2-7,10,18,23H,8-9,11H2,1H3
Standard InChI Key: BRFBKYRMHYVMFE-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: 390.43 | Molecular Weight (Monoisotopic): 390.1110 | AlogP: 0.06 | #Rotatable Bonds: 8 |
| Polar Surface Area: 132.12 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.24 | CX Basic pKa: 4.85 | CX LogP: 0.70 | CX LogD: 0.69 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.55 | Np Likeness Score: -2.00 |
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):