| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA166059
Max Phase: Preclinical
Molecular Formula: C25H36N2O4+2
Molecular Weight: 428.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[N+]1(C)CCOC(O)(c2ccc(Cc3ccc(C4(O)C[N+](C)(C)CCO4)cc3)cc2)C1
Standard InChI: InChI=1S/C25H36N2O4/c1-26(2)13-15-30-24(28,18-26)22-9-5-20(6-10-22)17-21-7-11-23(12-8-21)25(29)19-27(3,4)14-16-31-25/h5-12,28-29H,13-19H2,1-4H3/q+2
Standard InChI Key: AENXFXNKSOGMDI-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: 428.57 | Molecular Weight (Monoisotopic): 428.2664 | AlogP: 1.78 | #Rotatable Bonds: 4 |
| 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: 9.38 | CX Basic pKa: | CX LogP: -5.07 | CX LogD: -4.99 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.73 | Np Likeness Score: 0.45 |
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):