| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5284661
Max Phase: Preclinical
Molecular Formula: C17H16BrNO4
Molecular Weight: 378.22
Associated Items:
Representations
Canonical SMILES: CCCOc1cccc(C(=O)Nc2ccc(Br)cc2C(=O)O)c1
Standard InChI: InChI=1S/C17H16BrNO4/c1-2-8-23-13-5-3-4-11(9-13)16(20)19-15-7-6-12(18)10-14(15)17(21)22/h3-7,9-10H,2,8H2,1H3,(H,19,20)(H,21,22)
Standard InChI Key: IGSWUJGMQSZNMP-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: 378.22 | Molecular Weight (Monoisotopic): 377.0263 | AlogP: 4.19 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.63 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.40 | CX Basic pKa: | CX LogP: 4.86 | CX LogD: 1.46 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.79 | Np Likeness Score: -1.39 |
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):