| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4788033
Max Phase: Preclinical
Molecular Formula: C16H22IN5O2S
Molecular Weight: 475.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=S(=O)(NCc1[nH]nnc1CNC1CCCCC1)c1ccc(I)cc1
Standard InChI: InChI=1S/C16H22IN5O2S/c17-12-6-8-14(9-7-12)25(23,24)19-11-16-15(20-22-21-16)10-18-13-4-2-1-3-5-13/h6-9,13,18-19H,1-5,10-11H2,(H,20,21,22)
Standard InChI Key: DHJVOXQRPMCEEP-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: 475.36 | Molecular Weight (Monoisotopic): 475.0539 | AlogP: 2.31 | #Rotatable Bonds: 7 |
| Polar Surface Area: 99.77 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.50 | CX Basic pKa: 8.52 | CX LogP: 2.11 | CX LogD: 1.95 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.53 | Np Likeness Score: -1.58 |
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):