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ID: ALA3963057
Max Phase: Preclinical
Molecular Formula: C13H21N3O8S
Molecular Weight: 379.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(OCC1CNCCCO1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
Standard InChI: InChI=1S/C13H21N3O8S/c17-12(23-8-10-6-14-4-1-5-22-10)11-3-2-9-7-15(11)13(18)16(9)24-25(19,20)21/h9-11,14H,1-8H2,(H,19,20,21)/t9-,10?,11+/m1/s1
Standard InChI Key: JOCNFPCECUDFRC-FBKFWFMHSA-N
Associated Targets(non-human)
KPC-2 Beta-lactamase (208 Activities)
ampC Beta-lactamase (146 Activities)
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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: 379.39 | Molecular Weight (Monoisotopic): 379.1049 | AlogP: -1.09 | #Rotatable Bonds: 5 |
| Polar Surface Area: 134.71 | Molecular Species: ZWITTERION | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -2.06 | CX Basic pKa: 9.63 | CX LogP: -2.49 | CX LogD: -2.49 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.45 | Np Likeness Score: -0.15 |
References
| 1. (2013) Œ=-lactamase inhibitors, |
Source
Source(1):