| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3895474
Max Phase: Preclinical
Molecular Formula: C13H22N4O6S
Molecular Weight: 362.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)C1CCN(C(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)C1
Standard InChI: InChI=1S/C13H22N4O6S/c1-14(2)9-5-6-15(7-9)12(18)11-4-3-10-8-16(11)13(19)17(10)23-24(20,21)22/h9-11H,3-8H2,1-2H3,(H,20,21,22)/t9?,10-,11+/m1/s1
Standard InChI Key: XQEJZAYKSCNDRE-ZOCYIJKUSA-N
Associated Targets(non-human)
KPC-2 Beta-lactamase (208 Activities)
ampC Beta-lactamase (146 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: 362.41 | Molecular Weight (Monoisotopic): 362.1260 | AlogP: -0.85 | #Rotatable Bonds: 4 |
| Polar Surface Area: 110.70 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -1.94 | CX Basic pKa: 8.81 | CX LogP: -2.83 | CX LogD: -2.84 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.65 | Np Likeness Score: -0.89 |
References
| 1. (2013) Œ=-lactamase inhibitors, |
Source
Source(1):