| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272571
Max Phase: Preclinical
Molecular Formula: C17H18FN5O4S
Molecular Weight: 407.43
Associated Items:
Representations
Canonical SMILES: O=S(=O)(NC(CO)CO)c1ccc(-c2nnn(Cc3ccc(F)cc3)n2)cc1
Standard InChI: InChI=1S/C17H18FN5O4S/c18-14-5-1-12(2-6-14)9-23-20-17(19-22-23)13-3-7-16(8-4-13)28(26,27)21-15(10-24)11-25/h1-8,15,21,24-25H,9-11H2
Standard InChI Key: HUASUTWPRODNSZ-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: 407.43 | Molecular Weight (Monoisotopic): 407.1064 | AlogP: 0.16 | #Rotatable Bonds: 8 |
| Polar Surface Area: 130.23 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.72 | CX Basic pKa: | CX LogP: 1.64 | CX LogD: 1.64 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.48 | Np Likeness Score: -1.98 |
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):