| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA524344
Max Phase: Preclinical
Molecular Formula: C32H54O5
Molecular Weight: 518.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1CC[C@@H]2O[C@]2(COC(=O)CCCCCCCCCCC)C[C@H]2O[C@@]23[C@H](C(C)(C)O)CC[C@@]3(C)CC1
Standard InChI: InChI=1S/C32H54O5/c1-6-7-8-9-10-11-12-13-14-15-28(33)35-23-31-22-27-32(37-27)25(29(3,4)34)19-21-30(32,5)20-18-24(2)16-17-26(31)36-31/h25-27,34H,2,6-23H2,1,3-5H3/t25-,26-,27+,30+,31-,32-/m0/s1
Standard InChI Key: NAPUKTCACJEKGG-XXVXUSBESA-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: 518.78 | Molecular Weight (Monoisotopic): 518.3971 | AlogP: 7.43 | #Rotatable Bonds: 13 |
| Polar Surface Area: 71.59 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.28 | CX LogD: 7.28 |
| Aromatic Rings: 0 | Heavy Atoms: 37 | QED Weighted: 0.12 | Np Likeness Score: 2.45 |
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):