| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA497710
Max Phase: Preclinical
Molecular Formula: C27H36BrClO5
Molecular Weight: 555.94
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1CC[C@@H](Cl)[C@@](O)(COC(=O)c2ccc(Br)cc2)C[C@H]2O[C@@]23[C@H](C(C)(C)O)CC[C@@]3(C)CC1
Standard InChI: InChI=1S/C27H36BrClO5/c1-17-5-10-21(29)26(32,16-33-23(30)18-6-8-19(28)9-7-18)15-22-27(34-22)20(24(2,3)31)12-14-25(27,4)13-11-17/h6-9,20-22,31-32H,1,5,10-16H2,2-4H3/t20-,21+,22+,25+,26-,27-/m0/s1
Standard InChI Key: IXLSQDRBQLJQKH-OGZANOHWSA-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: 555.94 | Molecular Weight (Monoisotopic): 554.1435 | AlogP: 5.79 | #Rotatable Bonds: 4 |
| Polar Surface Area: 79.29 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.96 | CX Basic pKa: | CX LogP: 5.60 | CX LogD: 5.60 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.21 | Np Likeness Score: 2.37 |
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):