| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA237063
Max Phase: Preclinical
Molecular Formula: C25H28ClN3O3S
Molecular Weight: 486.04
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCOc1ccc(-c2scc(-c3ccccc3Cl)c2CC(=O)/N=C(/N)NCCCO)cc1
Standard InChI: InChI=1S/C25H28ClN3O3S/c1-2-14-32-18-10-8-17(9-11-18)24-20(15-23(31)29-25(27)28-12-5-13-30)21(16-33-24)19-6-3-4-7-22(19)26/h3-4,6-11,16,30H,2,5,12-15H2,1H3,(H3,27,28,29,31)
Standard InChI Key: KXZRBJMRWLYCAW-UHFFFAOYSA-N
Associated Targets(Human)
Beta-secretase 1 15641 Activities
Pepsin A 59 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 486.04 | Molecular Weight (Monoisotopic): 485.1540 | AlogP: 4.88 | #Rotatable Bonds: 10 |
| Polar Surface Area: 96.94 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.87 | CX Basic pKa: 8.58 | CX LogP: 4.18 | CX LogD: 3.04 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.22 | Np Likeness Score: -0.84 |
References
| 1. Fobare WF, Solvibile WR, Robichaud AJ, Malamas MS, Manas E, Turner J, Hu Y, Wagner E, Chopra R, Cowling R, Jin G, Bard J.. (2007) Thiophene substituted acylguanidines as BACE1 inhibitors., 17 (19): [PMID:17761418] [10.1016/j.bmcl.2007.08.010] |
Source
Source(1):