| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4647757
Max Phase: Preclinical
Molecular Formula: C23H30N4OS
Molecular Weight: 410.59
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C#CCSC[C@@H](N)C(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2
Standard InChI: InChI=1S/C23H30N4OS/c1-2-15-29-16-19(24)23(28)26-14-8-7-13-25-22-17-9-3-5-11-20(17)27-21-12-6-4-10-18(21)22/h1,3,5,9,11,19H,4,6-8,10,12-16,24H2,(H,25,27)(H,26,28)/t19-/m1/s1
Standard InChI Key: RQEAKROSQBFIOT-LJQANCHMSA-N
Associated Targets(non-human)
Acetylcholinesterase 657 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 410.59 | Molecular Weight (Monoisotopic): 410.2140 | AlogP: 3.12 | #Rotatable Bonds: 10 |
| Polar Surface Area: 80.04 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.95 | CX LogP: 2.73 | CX LogD: 0.66 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.41 | Np Likeness Score: -0.78 |
References
| 1. do Carmo Carreiras M, Ismaili L, Marco-Contelles J.. (2020) Propargylamine-derived multi-target directed ligands for Alzheimer's disease therapy., 30 (3): [PMID:31864798] [10.1016/j.bmcl.2019.126880] |
Source
Source(1):