| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4102909
Max Phase: Preclinical
Molecular Formula: C12H16N4S
Molecular Weight: 248.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: SCC(CCCc1ccccc1)c1nnn[nH]1
Standard InChI: InChI=1S/C12H16N4S/c17-9-11(12-13-15-16-14-12)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11,17H,4,7-9H2,(H,13,14,15,16)
Standard InChI Key: ZZBFMYRWTCSCAW-UHFFFAOYSA-N
Associated Targets(non-human)
GIM-1 protein 72 Activities
Beta-lactamase VIM-2 381 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: Small molecule | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 248.36 | Molecular Weight (Monoisotopic): 248.1096 | AlogP: 2.24 | #Rotatable Bonds: 6 |
| Polar Surface Area: 54.46 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.91 | CX Basic pKa: | CX LogP: 3.03 | CX LogD: 1.47 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.77 | Np Likeness Score: -0.85 |
References
| 1. Skagseth S, Akhter S, Paulsen MH, Muhammad Z, Lauksund S, Samuelsen Ø, Leiros HS, Bayer A.. (2017) Metallo-β-lactamase inhibitors by bioisosteric replacement: Preparation, activity and binding., 135 [PMID:28445786] [10.1016/j.ejmech.2017.04.035] |
Source
Source(1):