| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4639503
Max Phase: Preclinical
Molecular Formula: C22H27ClN4OS
Molecular Weight: 431.01
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C#CCSC[C@@H](N)C(=O)NCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
Standard InChI: InChI=1S/C22H27ClN4OS/c1-2-12-29-14-18(24)22(28)26-11-5-10-25-21-16-6-3-4-7-19(16)27-20-13-15(23)8-9-17(20)21/h1,8-9,13,18H,3-7,10-12,14,24H2,(H,25,27)(H,26,28)/t18-/m1/s1
Standard InChI Key: AWSPGHKZBALWLX-GOSISDBHSA-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: 431.01 | Molecular Weight (Monoisotopic): 430.1594 | AlogP: 3.38 | #Rotatable Bonds: 9 |
| Polar Surface Area: 80.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.37 | CX LogP: 2.82 | CX LogD: 1.35 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.42 | Np Likeness Score: -0.98 |
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):