| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272296
Max Phase: Preclinical
Molecular Formula: C21H18BrNO4
Molecular Weight: 428.28
Associated Items:
Representations
Canonical SMILES: CCCOc1ccc2cc(C(=O)Nc3ccc(Br)cc3C(=O)O)ccc2c1
Standard InChI: InChI=1S/C21H18BrNO4/c1-2-9-27-17-7-5-13-10-15(4-3-14(13)11-17)20(24)23-19-8-6-16(22)12-18(19)21(25)26/h3-8,10-12H,2,9H2,1H3,(H,23,24)(H,25,26)
Standard InChI Key: LRKWGOZUTIEDFZ-UHFFFAOYSA-N
Associated Targets(non-human)
MecA 155 Activities
Staphylococcus aureus 210822 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: | 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: 428.28 | Molecular Weight (Monoisotopic): 427.0419 | AlogP: 5.34 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.63 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.40 | CX Basic pKa: | CX LogP: 5.85 | CX LogD: 2.45 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.56 | Np Likeness Score: -1.06 |
References
| 1. Shalaby MW, Dokla EME, Serya RAT, Abouzid KAM.. (2020) Penicillin binding protein 2a: An overview and a medicinal chemistry perspective., 199 [PMID:32442851] [10.1016/j.ejmech.2020.112312] |
Source
Source(1):