| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4782105
Max Phase: Preclinical
Molecular Formula: C15H22N4O3S
Molecular Weight: 338.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)NCc2[nH]nnc2COC(C)(C)C)cc1
Standard InChI: InChI=1S/C15H22N4O3S/c1-11-5-7-12(8-6-11)23(20,21)16-9-13-14(18-19-17-13)10-22-15(2,3)4/h5-8,16H,9-10H2,1-4H3,(H,17,18,19)
Standard InChI Key: VCOCXJVRLLXSBD-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: 338.43 | Molecular Weight (Monoisotopic): 338.1413 | AlogP: 1.91 | #Rotatable Bonds: 6 |
| 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: 1.90 | CX LogD: 1.79 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.84 | Np Likeness Score: -1.54 |
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):