| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3959809
Max Phase: Preclinical
Molecular Formula: C12H18N4O6S
Molecular Weight: 346.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC1C2CNCC21)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
Standard InChI: InChI=1S/C12H18N4O6S/c17-11(14-10-7-3-13-4-8(7)10)9-2-1-6-5-15(9)12(18)16(6)22-23(19,20)21/h6-10,13H,1-5H2,(H,14,17)(H,19,20,21)/t6-,7?,8?,9+,10?/m1/s1
Standard InChI Key: NIWSIMMJVLMXQJ-HIERMZOSSA-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 |
|---|
Properties
| Molecular Weight: 346.37 | Molecular Weight (Monoisotopic): 346.0947 | AlogP: -1.68 | #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: -1.98 | CX Basic pKa: 10.82 | CX LogP: -3.51 | CX LogD: -3.51 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.52 | Np Likeness Score: -0.15 |
References
| 1. (2013) Œ=-lactamase inhibitors, |
Source
Source(1):