| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3289787
Max Phase: Preclinical
Molecular Formula: C17H12O6
Molecular Weight: 312.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
Standard InChI: InChI=1S/C17H12O6/c1-7(18)2-8-3-10-14(12(20)4-8)17(23)15-11(16(10)22)5-9(19)6-13(15)21/h3-6,19-21H,2H2,1H3
Standard InChI Key: RWRSHBQDDHCLAY-UHFFFAOYSA-N
Associated Targets(non-human)
Accessory gene regulator protein A 29 Activities
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 312.28 | Molecular Weight (Monoisotopic): 312.0634 | AlogP: 1.71 | #Rotatable Bonds: 2 |
| Polar Surface Area: 111.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.26 | CX Basic pKa: | CX LogP: 3.28 | CX LogD: 2.86 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.66 | Np Likeness Score: 1.30 |
References
| 1. Figueroa M, Jarmusch AK, Raja HA, El-Elimat T, Kavanaugh JS, Horswill AR, Cooks RG, Cech NB, Oberlies NH.. (2014) Polyhydroxyanthraquinones as quorum sensing inhibitors from the guttates of Penicillium restrictum and their analysis by desorption electrospray ionization mass spectrometry., 77 (6): [PMID:24911880] [10.1021/np5000704] |
Source
Source(1):