| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4760439
Max Phase: Preclinical
Molecular Formula: C18H19IN4O3S2
Molecular Weight: 530.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(CSCc2nn[nH]c2CNS(=O)(=O)c2ccc(I)cc2)cc1
Standard InChI: InChI=1S/C18H19IN4O3S2/c1-26-15-6-2-13(3-7-15)11-27-12-18-17(21-23-22-18)10-20-28(24,25)16-8-4-14(19)5-9-16/h2-9,20H,10-12H2,1H3,(H,21,22,23)
Standard InChI Key: KBUMSYMXWBHFCY-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: 530.41 | Molecular Weight (Monoisotopic): 529.9943 | AlogP: 3.33 | #Rotatable Bonds: 9 |
| Polar Surface Area: 96.97 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.13 | CX Basic pKa: 0.11 | CX LogP: 3.51 | CX LogD: 3.44 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.41 | Np Likeness Score: -1.73 |
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):