| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA440783
Max Phase: Preclinical
Molecular Formula: C18H22N2O6S
Molecular Weight: 394.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)c3c(OC)cccc3OC)[C@H]2SC1(C)C
Standard InChI: InChI=1S/C18H22N2O6S/c1-18(2)13(17(23)26-5)20-15(22)12(16(20)27-18)19-14(21)11-9(24-3)7-6-8-10(11)25-4/h6-8,12-13,16H,1-5H3,(H,19,21)/t12-,13+,16-/m1/s1
Standard InChI Key: VATRYFQMWIXAQA-DVOMOZLQSA-N
Associated Targets(non-human)
Beta-lactamase OXA-9 15 Activities
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: 394.45 | Molecular Weight (Monoisotopic): 394.1199 | AlogP: 1.04 | #Rotatable Bonds: 5 |
| Polar Surface Area: 94.17 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.31 | CX Basic pKa: | CX LogP: 0.93 | CX LogD: 0.93 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.59 | Np Likeness Score: 0.28 |
References
| 1. Blanpain PC, Nagy JB, Laurent GH, Durant FV.. (1980) A multifaceted approach to the study of the side-chain conformation in beta-lactamase-resistant penicillins., 23 (12): [PMID:6969804] [10.1021/jm00186a002] |
Source
Source(1):