| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4743887
Max Phase: Preclinical
Molecular Formula: C17H25N5O2S
Molecular Weight: 363.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)NCc2[nH]nnc2CNC2CCCCC2)cc1
Standard InChI: InChI=1S/C17H25N5O2S/c1-13-7-9-15(10-8-13)25(23,24)19-12-17-16(20-22-21-17)11-18-14-5-3-2-4-6-14/h7-10,14,18-19H,2-6,11-12H2,1H3,(H,20,21,22)
Standard InChI Key: IXFJREBPCTXUOH-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: 363.49 | Molecular Weight (Monoisotopic): 363.1729 | AlogP: 2.01 | #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: 1.70 | CX LogD: 1.54 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.70 | Np Likeness Score: -1.37 |
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):