| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3963657
Max Phase: Preclinical
Molecular Formula: C16H22N6O6S
Molecular Weight: 426.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(N2CCNCC2)cn1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
Standard InChI: InChI=1S/C16H22N6O6S/c23-15(19-14-4-2-11(9-18-14)20-7-5-17-6-8-20)13-3-1-12-10-21(13)16(24)22(12)28-29(25,26)27/h2,4,9,12-13,17H,1,3,5-8,10H2,(H,18,19,23)(H,25,26,27)/t12-,13+/m1/s1
Standard InChI Key: RWGXEOGYQQYGHG-OLZOCXBDSA-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 |
|---|
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: 426.46 | Molecular Weight (Monoisotopic): 426.1322 | AlogP: -0.57 | #Rotatable Bonds: 5 |
| Polar Surface Area: 144.41 | Molecular Species: ZWITTERION | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -2.14 | CX Basic pKa: 8.84 | CX LogP: -1.80 | CX LogD: -1.81 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.53 | Np Likeness Score: -1.13 |
References
| 1. (2013) Œ=-lactamase inhibitors, |
Source
Source(1):