| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4753558
Max Phase: Preclinical
Molecular Formula: C41H43N8+
Molecular Weight: 647.85
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCCc1cnnn1CNc1c3c(nc4ccccc14)CCCC3)c1cc(N)ccc21
Standard InChI: InChI=1S/C41H42N8/c42-29-19-21-32-33-22-20-30(43)25-39(33)48(41(36(32)24-29)28-12-4-3-5-13-28)23-11-2-1-6-14-31-26-45-47-49(31)27-44-40-34-15-7-9-17-37(34)46-38-18-10-8-16-35(38)40/h3-5,7,9,12-13,15,17,19-22,24-26,43H,1-2,6,8,10-11,14,16,18,23,27,42H2,(H,44,46)/p+1
Standard InChI Key: HVJDJYROPKCEBO-UHFFFAOYSA-O
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: 647.85 | Molecular Weight (Monoisotopic): 647.3605 | AlogP: 8.00 | #Rotatable Bonds: 11 |
| Polar Surface Area: 111.55 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.79 | CX LogP: 3.20 | CX LogD: 1.94 |
| Aromatic Rings: 7 | Heavy Atoms: 49 | QED Weighted: 0.06 | Np Likeness Score: -0.33 |
References
| 1. Bancet A,Raingeval C,Lomberget T,Le Borgne M,Guichou JF,Krimm I. (2020) Fragment Linking Strategies for Structure-Based Drug Design., 63 (20.0): [PMID:32539387] [10.1021/acs.jmedchem.0c00242] |
Source
Source(1):