| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA561896
Max Phase: Preclinical
Molecular Formula: C17H21NO7
Molecular Weight: 351.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)CC(CC(=O)OC)(NC(=O)Cc1ccccc1)C(=O)OC
Standard InChI: InChI=1S/C17H21NO7/c1-23-14(20)10-17(16(22)25-3,11-15(21)24-2)18-13(19)9-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,18,19)
Standard InChI Key: DEVJOLOQGVFDRT-UHFFFAOYSA-N
Associated Targets(non-human)
Beta-lactamase 38 Activities
Imipenem-hydrolyzing beta-lactamase 46 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Beta-lactamase 730 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Beta-lactamase VIM-4 18 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Beta-lactamase OXA-10 127 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 351.36 | Molecular Weight (Monoisotopic): 351.1318 | AlogP: 0.38 | #Rotatable Bonds: 8 |
| Polar Surface Area: 108.00 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.79 | CX Basic pKa: | CX LogP: 0.66 | CX LogD: 0.66 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.53 | Np Likeness Score: -0.28 |
References
| 1. Beck J, Vercheval L, Bebrone C, Herteg-Fernea A, Lassaux P, Marchand-Brynaert J.. (2009) Discovery of novel lipophilic inhibitors of OXA-10 enzyme (class D beta-lactamase) by screening amino analogs and homologs of citrate and isocitrate., 19 (13): [PMID:19467869] [10.1016/j.bmcl.2009.04.149] |
Source
Source(1):