| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4748654
Max Phase: Preclinical
Molecular Formula: C13H17IN4O3S
Molecular Weight: 436.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)OCc1nn[nH]c1CNS(=O)(=O)c1ccc(I)cc1
Standard InChI: InChI=1S/C13H17IN4O3S/c1-9(2)21-8-13-12(16-18-17-13)7-15-22(19,20)11-5-3-10(14)4-6-11/h3-6,9,15H,7-8H2,1-2H3,(H,16,17,18)
Standard InChI Key: PARZINLYGGHVQY-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: 436.28 | Molecular Weight (Monoisotopic): 436.0066 | AlogP: 1.81 | #Rotatable Bonds: 7 |
| Polar Surface Area: 96.97 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.93 | CX Basic pKa: | CX LogP: 2.03 | CX LogD: 1.92 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.65 | Np Likeness Score: -1.97 |
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):