| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5290603
Max Phase: Preclinical
Molecular Formula: C21H21NO5S
Molecular Weight: 399.47
Associated Items:
Representations
Canonical SMILES: CCCCOc1ccc2cc(S(=O)(=O)Nc3ccccc3C(=O)O)ccc2c1
Standard InChI: InChI=1S/C21H21NO5S/c1-2-3-12-27-17-10-8-16-14-18(11-9-15(16)13-17)28(25,26)22-20-7-5-4-6-19(20)21(23)24/h4-11,13-14,22H,2-3,12H2,1H3,(H,23,24)
Standard InChI Key: KXHKIKKLAPGORW-UHFFFAOYSA-N
Associated Targets(non-human)
MecA 155 Activities
Penicillin-binding protein 2x 156 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 399.47 | Molecular Weight (Monoisotopic): 399.1140 | AlogP: 4.52 | #Rotatable Bonds: 8 |
| Polar Surface Area: 92.70 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.03 | CX Basic pKa: | CX LogP: 4.27 | CX LogD: 1.05 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.54 | Np Likeness Score: -1.20 |
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):