| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5283888
Max Phase: Preclinical
Molecular Formula: C18H19NO4
Molecular Weight: 313.35
Associated Items:
Representations
Canonical SMILES: CCCOc1cccc(C(=O)Nc2ccc(C)cc2C(=O)O)c1
Standard InChI: InChI=1S/C18H19NO4/c1-3-9-23-14-6-4-5-13(11-14)17(20)19-16-8-7-12(2)10-15(16)18(21)22/h4-8,10-11H,3,9H2,1-2H3,(H,19,20)(H,21,22)
Standard InChI Key: GTAGUKHFBYWJSW-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 |
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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: 313.35 | Molecular Weight (Monoisotopic): 313.1314 | AlogP: 3.73 | #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: 3.55 | CX Basic pKa: | CX LogP: 4.61 | CX LogD: 1.25 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.85 | Np Likeness Score: -1.34 |
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):