| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270140
Max Phase: Preclinical
Molecular Formula: C16H12O7
Molecular Weight: 316.27
Associated Items:
Representations
Canonical SMILES: COC1=CC(=O)c2c(c(OC)c3cc(C)oc(=O)c3c2O)C1=O
Standard InChI: InChI=1S/C16H12O7/c1-6-4-7-10(16(20)23-6)14(19)11-8(17)5-9(21-2)13(18)12(11)15(7)22-3/h4-5,19H,1-3H3
Standard InChI Key: WLLOBDXUIMMLIA-UHFFFAOYSA-N
Associated Targets(non-human)
Helicobacter pylori 3113 Activities
Molecule Features
| Natural Product: Yes | 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: 316.27 | Molecular Weight (Monoisotopic): 316.0583 | AlogP: 1.72 | #Rotatable Bonds: 2 |
| Polar Surface Area: 103.04 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.94 | CX Basic pKa: | CX LogP: 2.21 | CX LogD: 2.20 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.90 | Np Likeness Score: 1.96 |
References
| 1. Ghobadi E, Ghanbarimasir Z, Emami S.. (2021) A review on the structures and biological activities of anti-Helicobacter pylori agents., 223 [PMID:34218084] [10.1016/j.ejmech.2021.113669] |
Source
Source(1):