| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3087809
Max Phase: Preclinical
Molecular Formula: C14H21F3N2O2S
Molecular Weight: 338.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCNS(=O)(=O)Cc1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C14H21F3N2O2S/c1-3-19(4-2)10-9-18-22(20,21)11-12-5-7-13(8-6-12)14(15,16)17/h5-8,18H,3-4,9-11H2,1-2H3
Standard InChI Key: UJMFKSSVUDLNIV-UHFFFAOYSA-N
Associated Targets(non-human)
Acetylcholinesterase 1323 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: 338.39 | Molecular Weight (Monoisotopic): 338.1276 | AlogP: 2.47 | #Rotatable Bonds: 8 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.40 | CX Basic pKa: 8.05 | CX LogP: 2.18 | CX LogD: 1.43 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.79 | Np Likeness Score: -1.92 |
References
| 1. Andersson CD, Forsgren N, Akfur C, Allgardsson A, Berg L, Engdahl C, Qian W, Ekström F, Linusson A.. (2013) Divergent structure-activity relationships of structurally similar acetylcholinesterase inhibitors., 56 (19): [PMID:23984975] [10.1021/jm400990p] |
Source
Source(1):