| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3941396
Max Phase: Preclinical
Molecular Formula: C14H18N4O6S
Molecular Weight: 370.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCc1ccccc1NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
Standard InChI: InChI=1S/C14H18N4O6S/c15-7-9-3-1-2-4-11(9)16-13(19)12-6-5-10-8-17(12)14(20)18(10)24-25(21,22)23/h1-4,10,12H,5-8,15H2,(H,16,19)(H,21,22,23)/t10-,12+/m1/s1
Standard InChI Key: OAGQIWJDQRTJIU-PWSUYJOCSA-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: 370.39 | Molecular Weight (Monoisotopic): 370.0947 | AlogP: 0.09 | #Rotatable Bonds: 5 |
| Polar Surface Area: 142.27 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -2.08 | CX Basic pKa: 8.65 | CX LogP: -1.40 | CX LogD: -1.43 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.62 | Np Likeness Score: -0.81 |
References
| 1. (2013) Œ=-lactamase inhibitors, |
Source
Source(1):