| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4077011
Max Phase: Preclinical
Molecular Formula: C18H26N4S
Molecular Weight: 330.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(CCCC(CSC2CCCCC2)c2nnn[nH]2)cc1
Standard InChI: InChI=1S/C18H26N4S/c1-3-8-15(9-4-1)10-7-11-16(18-19-21-22-20-18)14-23-17-12-5-2-6-13-17/h1,3-4,8-9,16-17H,2,5-7,10-14H2,(H,19,20,21,22)
Standard InChI Key: GNZBCRVTPPFZQV-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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 330.50 | Molecular Weight (Monoisotopic): 330.1878 | AlogP: 4.37 | #Rotatable Bonds: 8 |
| Polar Surface Area: 54.46 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.90 | CX Basic pKa: | CX LogP: 5.01 | CX LogD: 3.45 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.78 | Np Likeness Score: -0.76 |
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):