| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5196518
Max Phase: Preclinical
Molecular Formula: C16H10O5
Molecular Weight: 282.25
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc2c(c1)C(=O)c1cc(O)ccc1C2=O
Standard InChI: InChI=1S/C16H10O5/c1-21-16(20)8-2-4-10-12(6-8)15(19)13-7-9(17)3-5-11(13)14(10)18/h2-7,17H,1H3
Standard InChI Key: APTZCLKUOGVKAZ-UHFFFAOYSA-N
Associated Targets(non-human)
Helicobacter pylori 3113 Activities
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: 282.25 | Molecular Weight (Monoisotopic): 282.0528 | AlogP: 1.95 | #Rotatable Bonds: 1 |
| Polar Surface Area: 80.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.29 | CX Basic pKa: | CX LogP: 2.62 | CX LogD: 2.26 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.69 | Np Likeness Score: 0.41 |
References
| 1. Xu M, Zhou J, Heng D, Su X, Onakpa MM, Bai Y, Duan JA, Che CT, Bi H, Zhao M.. (2022) Quinone Derivatives as Promising Anti-Helicobacter pylori Agents from Aerial Parts of Mitracarpus hirtus., 85 (4.0): [PMID:35412828] [10.1021/acs.jnatprod.1c01163] |
Source
Source(1):