| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA350365
Max Phase: Preclinical
Molecular Formula: C27H40N2O4+2
Molecular Weight: 456.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[N+]1(C)CCOC(O)(c2ccc(CCCc3ccc(C4(O)C[N+](C)(C)CCO4)cc3)cc2)C1
Standard InChI: InChI=1S/C27H40N2O4/c1-28(2)16-18-32-26(30,20-28)24-12-8-22(9-13-24)6-5-7-23-10-14-25(15-11-23)27(31)21-29(3,4)17-19-33-27/h8-15,30-31H,5-7,16-21H2,1-4H3/q+2
Standard InChI Key: QYPMLGCCGGOFEM-UHFFFAOYSA-N
Associated Targets(non-human)
Choline acetylase 192 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: 456.63 | Molecular Weight (Monoisotopic): 456.2977 | AlogP: 2.37 | #Rotatable Bonds: 6 |
| Polar Surface Area: 58.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.40 | CX Basic pKa: | CX LogP: -4.18 | CX LogD: -4.11 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.66 | Np Likeness Score: 0.46 |
References
| 1. Shreeve SM, Veitch GB, Hemsworth BA.. (1984) Acetylation of some novel hemicholinium compounds by soluble choline acetyltransferase: structure-activity relationships., 27 (6): [PMID:6737417] [10.1021/jm00372a009] |
Source
Source(1):