| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3889864
Max Phase: Preclinical
Molecular Formula: C11H17N5O6S
Molecular Weight: 347.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN=C1NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
Standard InChI: InChI=1S/C11H17N5O6S/c1-14-5-4-12-10(14)13-9(17)8-3-2-7-6-15(8)11(18)16(7)22-23(19,20)21/h7-8H,2-6H2,1H3,(H,12,13,17)(H,19,20,21)/t7-,8+/m1/s1
Standard InChI Key: AIZGEXNWBOUBOP-SFYZADRCSA-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: 347.35 | Molecular Weight (Monoisotopic): 347.0900 | AlogP: -1.59 | #Rotatable Bonds: 3 |
| Polar Surface Area: 131.85 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -2.07 | CX Basic pKa: 6.37 | CX LogP: -1.84 | CX LogD: -2.86 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.59 | Np Likeness Score: -0.51 |
References
| 1. (2013) Œ=-lactamase inhibitors, |
Source
Source(1):