| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA498239
Max Phase: Preclinical
Molecular Formula: C21H36O6
Molecular Weight: 384.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC1(OC)CC[C@@H]2O[C@]2(CO)C[C@H]2O[C@@]23[C@H](C(C)(C)O)CC[C@@]3(C)CC1
Standard InChI: InChI=1S/C21H36O6/c1-17(2,23)14-6-8-18(3)10-11-20(24-4,25-5)9-7-15-19(13-22,26-15)12-16-21(14,18)27-16/h14-16,22-23H,6-13H2,1-5H3/t14-,15-,16+,18-,19-,21-/m0/s1
Standard InChI Key: NDUPJGKTZRYOBW-KGTMTUTGSA-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: 384.51 | Molecular Weight (Monoisotopic): 384.2512 | AlogP: 2.39 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.98 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.45 | CX LogD: 1.45 |
| Aromatic Rings: 0 | Heavy Atoms: 27 | QED Weighted: 0.57 | Np Likeness Score: 3.03 |
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):