| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4745925
Max Phase: Preclinical
Molecular Formula: C17H18IN5O2S
Molecular Weight: 483.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=S(=O)(NCc1[nH]nnc1CNCc1ccccc1)c1ccc(I)cc1
Standard InChI: InChI=1S/C17H18IN5O2S/c18-14-6-8-15(9-7-14)26(24,25)20-12-17-16(21-23-22-17)11-19-10-13-4-2-1-3-5-13/h1-9,19-20H,10-12H2,(H,21,22,23)
Standard InChI Key: PNFLYBFQGTYNMX-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 |
|---|
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: 483.34 | Molecular Weight (Monoisotopic): 483.0226 | AlogP: 2.18 | #Rotatable Bonds: 8 |
| Polar Surface Area: 99.77 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.09 | CX Basic pKa: 6.65 | CX LogP: 2.47 | CX LogD: 2.51 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.43 | Np Likeness Score: -1.77 |
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):