| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3143370
Max Phase: Preclinical
Molecular Formula: C16H17NO8S
Molecular Weight: 383.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(OC(=O)C[C@@]2(C)[C@H](C(=O)O)N3C(=O)CC3S2(=O)=O)cc1
Standard InChI: InChI=1S/C16H17NO8S/c1-16(8-13(19)25-10-5-3-9(24-2)4-6-10)14(15(20)21)17-11(18)7-12(17)26(16,22)23/h3-6,12,14H,7-8H2,1-2H3,(H,20,21)/t12?,14-,16-/m0/s1
Standard InChI Key: YCAZTWDLYYFZNF-DBQWNMKUSA-N
Associated Targets(non-human)
Carbepenem-hydrolyzing beta-lactamase KPC 120 Activities
Beta-lactamase type II 170 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Beta-lactamase 285 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Staphylococcus aureus 210822 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Escherichia coli 133304 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: 383.38 | Molecular Weight (Monoisotopic): 383.0675 | AlogP: 0.19 | #Rotatable Bonds: 5 |
| Polar Surface Area: 127.28 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.92 | CX Basic pKa: | CX LogP: 0.11 | CX LogD: -3.37 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.43 | Np Likeness Score: 0.29 |
References
| 1. Gottstein WJ, Haynes UJ, McGregor DN.. (1985) Synthesis and beta-lactamase inhibitory properties of 2 beta-[(acyloxy)methyl]-2-methylpenam-3 alpha-carboxylic acid 1,1-dioxides., 28 (4): [PMID:3872369] [10.1021/jm00382a025] |
Source
Source(1):