| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4759266
Max Phase: Preclinical
Molecular Formula: C10H13N5O2S
Molecular Weight: 267.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NCc1nn[nH]c1CNS(=O)(=O)c1ccccc1
Standard InChI: InChI=1S/C10H13N5O2S/c11-6-9-10(14-15-13-9)7-12-18(16,17)8-4-2-1-3-5-8/h1-5,12H,6-7,11H2,(H,13,14,15)
Standard InChI Key: KPMUCLUOQUMGEO-UHFFFAOYSA-N
Associated Targets(non-human)
Beta-lactamase VIM-2 381 Activities
GIM-1 protein 72 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 267.31 | Molecular Weight (Monoisotopic): 267.0790 | AlogP: -0.26 | #Rotatable Bonds: 5 |
| Polar Surface Area: 113.76 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.23 | CX Basic pKa: 7.54 | CX LogP: -0.84 | CX LogD: -0.96 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.69 | Np Likeness Score: -1.70 |
References
| 1. Muhammad Z,Skagseth S,Boomgaren M,Akhter S,Fröhlich C,Ismael A,Christopeit T,Bayer A,Leiros HS. (2020) Structural studies of triazole inhibitors with promising inhibitor effects against antibiotic resistance metallo-β-lactamases., 28 (15): [PMID:32631568] [10.1016/j.bmc.2020.115598] |
Source
Source(1):