| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5315706
Max Phase: Preclinical
Molecular Formula: C26H26ClFN4O4
Molecular Weight: 512.97
Associated Items:
Representations
Canonical SMILES: CO/N=C(/CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1ccccc1Cl
Standard InChI: InChI=1S/C26H26ClFN4O4/c1-36-29-22(17-4-2-3-5-20(17)27)15-30-8-10-31(11-9-30)24-13-23-18(12-21(24)28)25(33)19(26(34)35)14-32(23)16-6-7-16/h2-5,12-14,16H,6-11,15H2,1H3,(H,34,35)/b29-22-
Standard InChI Key: MCRRIGKZIDYOCH-IADYIPOJSA-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: 512.97 | Molecular Weight (Monoisotopic): 512.1627 | AlogP: 4.00 | #Rotatable Bonds: 7 |
| Polar Surface Area: 87.37 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.61 | CX Basic pKa: 4.53 | CX LogP: 3.92 | CX LogD: 2.33 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.38 | Np Likeness Score: -1.08 |
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):