| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4571412
Max Phase: Preclinical
Molecular Formula: C20H20O5
Molecular Weight: 340.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)=C[C@H]1c2c(O)cc(C)cc2Oc2cc(C)c(C(=O)O)c(O)c21
Standard InChI: InChI=1S/C20H20O5/c1-9(2)5-12-17-13(21)6-10(3)7-14(17)25-15-8-11(4)16(20(23)24)19(22)18(12)15/h5-8,12,21-22H,1-4H3,(H,23,24)/t12-/m0/s1
Standard InChI Key: QTLLHGQURQYFIF-LBPRGKRZSA-N
Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
Accessory gene regulator protein A 29 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 340.38 | Molecular Weight (Monoisotopic): 340.1311 | AlogP: 4.62 | #Rotatable Bonds: 2 |
| Polar Surface Area: 86.99 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.87 | CX Basic pKa: | CX LogP: 5.38 | CX LogD: 1.88 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.69 | Np Likeness Score: 1.01 |
References
| 1. Paguigan ND, Rivera-Chávez J, Stempin JJ, Augustinović M, Noras AI, Raja HA, Todd DA, Triplett KD, Day C, Figueroa M, Hall PR, Cech NB, Oberlies NH.. (2019) Prenylated Diresorcinols Inhibit Bacterial Quorum Sensing., 82 (3): [PMID:30730742] [10.1021/acs.jnatprod.8b00925] |
Source
Source(1):