| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266966
Max Phase: Preclinical
Molecular Formula: C19H22ClNO5
Molecular Weight: 343.38
Associated Items:
Representations
Canonical SMILES: CN(CCO)CC(O)COc1cccc2c(=O)c3ccccc3oc12.Cl
Standard InChI: InChI=1S/C19H21NO5.ClH/c1-20(9-10-21)11-13(22)12-24-17-8-4-6-15-18(23)14-5-2-3-7-16(14)25-19(15)17;/h2-8,13,21-22H,9-12H2,1H3;1H
Standard InChI Key: JXUNIZGTOCVBMK-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: 343.38 | Molecular Weight (Monoisotopic): 343.1420 | AlogP: 1.61 | #Rotatable Bonds: 7 |
| Polar Surface Area: 83.14 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.77 | CX LogP: 1.50 | CX LogD: 0.97 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.63 | Np Likeness Score: -0.38 |
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):