| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5290724
Max Phase: Preclinical
Molecular Formula: C18H18O6
Molecular Weight: 330.34
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C/C(=O)c2cc(O)c(O)c(OC)c2)cc1OC
Standard InChI: InChI=1S/C18H18O6/c1-22-15-7-5-11(8-16(15)23-2)4-6-13(19)12-9-14(20)18(21)17(10-12)24-3/h4-10,20-21H,1-3H3/b6-4+
Standard InChI Key: DUXVLAYNWDNODS-GQCTYLIASA-N
Associated Targets(non-human)
Quinolone resistance protein norA 2171 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: 330.34 | Molecular Weight (Monoisotopic): 330.1103 | AlogP: 3.02 | #Rotatable Bonds: 6 |
| Polar Surface Area: 85.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.51 | CX Basic pKa: | CX LogP: 2.81 | CX LogD: 2.78 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.48 | Np Likeness Score: 0.59 |
References
| 1. Kumar G, Kiran Tudu A.. (2023) Tackling multidrug-resistant Staphylococcus aureus by natural products and their analogues acting as NorA efflux pump inhibitors., 80 [PMID:36731248] [10.1016/j.bmc.2023.117187] |
Source
Source(1):