| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA296630
Max Phase: Preclinical
Molecular Formula: C24H30O9
Molecular Weight: 462.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C)[C@H]1C[C@H](OC(C)=O)[C@@]23O[C@@H]2[C@@H](C[C@](C)(O)/C=C2/C=C(C=O)C(OCC)(C1)O2)OC3=O
Standard InChI: InChI=1S/C24H30O9/c1-6-29-23-9-15(13(2)3)7-19(30-14(4)26)24-20(33-24)18(31-21(24)27)11-22(5,28)10-17(32-23)8-16(23)12-25/h8,10,12,15,18-20,28H,2,6-7,9,11H2,1,3-5H3/b17-10-/t15-,18+,19-,20+,22+,23?,24+/m0/s1
Standard InChI Key: JAYRBXGJZSQPST-QXQIGULQSA-N
Associated Targets(non-human)
Acetylcholine receptor 120 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: 462.50 | Molecular Weight (Monoisotopic): 462.1890 | AlogP: 1.88 | #Rotatable Bonds: 5 |
| Polar Surface Area: 120.89 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.10 | CX LogD: 1.10 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.28 | Np Likeness Score: 2.65 |
References
| 1. Abramson SN, Trischman JA, Tapiolas DM, Harold EE, Fenical W, Taylor P.. (1991) Structure/activity and molecular modeling studies of the lophotoxin family of irreversible nicotinic receptor antagonists., 34 (6): [PMID:1676426] [10.1021/jm00110a007] |
Source
Source(1):