| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3823027
Max Phase: Preclinical
Molecular Formula: C17H12F3N3O5S
Molecular Weight: 427.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)cc1C(=O)O
Standard InChI: InChI=1S/C17H12F3N3O5S/c1-27-12-5-2-8(6-10(12)14(24)25)21-15(26)23-16-22-11-4-3-9(7-13(11)29-16)28-17(18,19)20/h2-7H,1H3,(H,24,25)(H2,21,22,23,26)
Standard InChI Key: VEGKCTKXQSPOJM-UHFFFAOYSA-N
Associated Targets(Human)
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 427.36 | Molecular Weight (Monoisotopic): 427.0450 | AlogP: 4.55 | #Rotatable Bonds: 5 |
| Polar Surface Area: 109.78 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.55 | CX Basic pKa: | CX LogP: 4.87 | CX LogD: 1.18 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.55 | Np Likeness Score: -1.96 |
References
| 1. Hroch L, Benek O, Guest P, Aitken L, Soukup O, Janockova J, Musil K, Dohnal V, Dolezal R, Kuca K, Smith TK, Gunn-Moore F, Musilek K.. (2016) Design, synthesis and in vitro evaluation of benzothiazole-based ureas as potential ABAD/17β-HSD10 modulators for Alzheimer's disease treatment., 26 (15): [PMID:27287370] [10.1016/j.bmcl.2016.05.087] |
Source
Source(1):