| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4640059
Max Phase: Preclinical
Molecular Formula: C32H36ClN5O2S2
Molecular Weight: 622.26
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CCSCC(NC(=O)CCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)C(=O)Nc1nc2ccccc2s1
Standard InChI: InChI=1S/C32H36ClN5O2S2/c1-2-18-41-20-27(31(40)38-32-37-25-12-7-8-13-28(25)42-32)36-29(39)14-4-3-9-17-34-30-22-10-5-6-11-24(22)35-26-19-21(33)15-16-23(26)30/h2,7-8,12-13,15-16,19,27H,1,3-6,9-11,14,17-18,20H2,(H,34,35)(H,36,39)(H,37,38,40)
Standard InChI Key: NWJBXFYHRLQCCW-UHFFFAOYSA-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: 622.26 | Molecular Weight (Monoisotopic): 621.1999 | AlogP: 7.39 | #Rotatable Bonds: 14 |
| Polar Surface Area: 96.01 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.57 | CX Basic pKa: 8.25 | CX LogP: 6.45 | CX LogD: 6.31 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.10 | Np Likeness Score: -1.17 |
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):