| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA526462
Max Phase: Preclinical
Molecular Formula: C21H36O5
Molecular Weight: 368.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1CC[C@@H](OC)[C@@](O)(CO)C[C@H]2O[C@@]23[C@H](C(C)(C)O)CC[C@@]3(C)CC1
Standard InChI: InChI=1S/C21H36O5/c1-14-6-7-16(25-5)20(24,13-22)12-17-21(26-17)15(18(2,3)23)9-11-19(21,4)10-8-14/h15-17,22-24H,1,6-13H2,2-5H3/t15-,16+,17+,19+,20-,21-/m0/s1
Standard InChI Key: APCLVBKXDKWHSM-IEYHANHQSA-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: 368.51 | Molecular Weight (Monoisotopic): 368.2563 | AlogP: 2.57 | #Rotatable Bonds: 3 |
| Polar Surface Area: 82.45 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.97 | CX Basic pKa: | CX LogP: 1.62 | CX LogD: 1.62 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.53 | Np Likeness Score: 3.53 |
References
| 1. Yabe T, Yamada H, Shimomura M, Miyaoka H, Yamada Y.. (2000) Induction of choline acetyltransferase activity in cholinergic neurons by stolonidiol: structure-activity relationship., 63 (4): [PMID:10785408] [10.1021/np990263a] |
Source
Source(1):