| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220038
Max Phase: Preclinical
Molecular Formula: C20H26FN3O3S
Molecular Weight: 407.51
Associated Items:
Representations
Canonical SMILES: O=c1c(NC/C=C\COc2cc(CN3CCCCC3)cs2)c(NCCF)c1=O
Standard InChI: InChI=1S/C20H26FN3O3S/c21-6-8-23-18-17(19(25)20(18)26)22-7-2-5-11-27-16-12-15(14-28-16)13-24-9-3-1-4-10-24/h2,5,12,14,22-23H,1,3-4,6-11,13H2/b5-2-
Standard InChI Key: RWNHTGFAOCESFR-DJWKRKHSSA-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: 407.51 | Molecular Weight (Monoisotopic): 407.1679 | AlogP: 2.76 | #Rotatable Bonds: 11 |
| Polar Surface Area: 70.67 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.01 | CX LogP: 2.47 | CX LogD: 1.76 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.44 | Np Likeness Score: -0.76 |
References
| 1. Chasák J, Šlachtová V, Urban M, Brulíková L.. (2021) Squaric acid analogues in medicinal chemistry., 209 [PMID:33035923] [10.1016/j.ejmech.2020.112872] |
Source
Source(1):