| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3959010
Max Phase: Preclinical
Molecular Formula: C16H25N5O7S
Molecular Weight: 431.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N[C@@H]1CCN(C2CCNCC2)C1=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
Standard InChI: InChI=1S/C16H25N5O7S/c22-14(18-12-5-8-19(15(12)23)10-3-6-17-7-4-10)13-2-1-11-9-20(13)16(24)21(11)28-29(25,26)27/h10-13,17H,1-9H2,(H,18,22)(H,25,26,27)/t11-,12-,13+/m1/s1
Standard InChI Key: WSTRNZBLNKKHSG-UPJWGTAASA-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: 431.47 | Molecular Weight (Monoisotopic): 431.1475 | AlogP: -1.54 | #Rotatable Bonds: 5 |
| Polar Surface Area: 148.59 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -1.97 | CX Basic pKa: 10.02 | CX LogP: -3.89 | CX LogD: -3.90 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.44 | Np Likeness Score: -0.39 |
References
| 1. (2013) Œ=-lactamase inhibitors, |
Source
Source(1):