| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4750008
Max Phase: Preclinical
Molecular Formula: C20H26IN5O2S
Molecular Weight: 527.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=S(=O)(NCc1[nH]nnc1CNC12CC3CC(CC(C3)C1)C2)c1ccc(I)cc1
Standard InChI: InChI=1S/C20H26IN5O2S/c21-16-1-3-17(4-2-16)29(27,28)23-12-19-18(24-26-25-19)11-22-20-8-13-5-14(9-20)7-15(6-13)10-20/h1-4,13-15,22-23H,5-12H2,(H,24,25,26)
Standard InChI Key: VFGLCXNCZZBHFL-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: 527.43 | Molecular Weight (Monoisotopic): 527.0852 | AlogP: 2.95 | #Rotatable Bonds: 7 |
| Polar Surface Area: 99.77 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.57 | CX Basic pKa: 8.67 | CX LogP: 2.27 | CX LogD: 2.06 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.48 | Np Likeness Score: -1.42 |
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):