| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3962320
Max Phase: Preclinical
Molecular Formula: C12H20N4O6S
Molecular Weight: 348.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC1CCNCC1)[C@@H]1CCC2CN1C(=O)N2OS(=O)(=O)O
Standard InChI: InChI=1S/C12H20N4O6S/c17-11(14-8-3-5-13-6-4-8)10-2-1-9-7-15(10)12(18)16(9)22-23(19,20)21/h8-10,13H,1-7H2,(H,14,17)(H,19,20,21)/t9?,10-/m0/s1
Standard InChI Key: SMOBCLHAZXOKDQ-AXDSSHIGSA-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: 348.38 | Molecular Weight (Monoisotopic): 348.1104 | AlogP: -1.14 | #Rotatable Bonds: 4 |
| Polar Surface Area: 128.28 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -1.97 | CX Basic pKa: 10.03 | CX LogP: -3.11 | CX LogD: -3.11 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.55 | Np Likeness Score: -0.47 |
References
| 1. (2013) Œ=-lactamase inhibitors, |
Source
Source(1):