| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4753298
Max Phase: Preclinical
Molecular Formula: C12H13IN4O4S
Molecular Weight: 436.23
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)OCc1nn[nH]c1CNS(=O)(=O)c1ccc(I)cc1
Standard InChI: InChI=1S/C12H13IN4O4S/c1-8(18)21-7-12-11(15-17-16-12)6-14-22(19,20)10-4-2-9(13)3-5-10/h2-5,14H,6-7H2,1H3,(H,15,16,17)
Standard InChI Key: XYPUWRGAZUOXMX-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 |
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Properties
| Molecular Weight: 436.23 | Molecular Weight (Monoisotopic): 435.9702 | AlogP: 0.95 | #Rotatable Bonds: 6 |
| Polar Surface Area: 114.04 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.92 | CX Basic pKa: | CX LogP: 1.05 | CX LogD: 0.94 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.52 | Np Likeness Score: -1.46 |
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):