| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3114798
Max Phase: Preclinical
Molecular Formula: C17H20N2O5S
Molecular Weight: 364.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2SC1(C)C
Standard InChI: InChI=1S/C17H20N2O5S/c1-17(2)13(16(22)23-3)19-14(21)12(15(19)25-17)18-11(20)9-24-10-7-5-4-6-8-10/h4-8,12-13,15H,9H2,1-3H3,(H,18,20)/t12-,13+,15-/m1/s1
Standard InChI Key: JYVSRPXYJNDSQP-VNHYZAJKSA-N
Associated Targets(non-human)
Bacillus licheniformis 140 Activities
Staphylococcus epidermidis 22802 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Bacillus subtilis 32866 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: 364.42 | Molecular Weight (Monoisotopic): 364.1093 | AlogP: 0.79 | #Rotatable Bonds: 5 |
| Polar Surface Area: 84.94 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.73 | CX Basic pKa: | CX LogP: 0.91 | CX LogD: 0.91 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.61 | Np Likeness Score: -0.07 |
References
| 1. Dave K, Palzkill T, Pratt RF.. (2014) Neutral β-Lactams Inactivate High Molecular Mass Penicillin-Binding Proteins of Class B1, Including PBP2a of MRSA., 5 (2): [PMID:24900789] [10.1021/ml400408c] |
Source
Source(1):