| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3087798
Max Phase: Preclinical
Molecular Formula: C12H19N3O4S
Molecular Weight: 301.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C12H19N3O4S/c1-3-14(4-2)10-9-13-20(18,19)12-7-5-11(6-8-12)15(16)17/h5-8,13H,3-4,9-10H2,1-2H3
Standard InChI Key: JXHCBKXMCLKRFZ-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: 301.37 | Molecular Weight (Monoisotopic): 301.1096 | AlogP: 1.21 | #Rotatable Bonds: 8 |
| Polar Surface Area: 92.55 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.51 | CX Basic pKa: 8.04 | CX LogP: 1.32 | CX LogD: 0.73 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.58 | Np Likeness Score: -2.05 |
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):