| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA299395
Max Phase: Preclinical
Molecular Formula: C24H30O10
Molecular Weight: 478.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(CO)[C@H]1C[C@H](OC(C)=O)[C@@]23O[C@@H]2[C@@H](C[C@]2(C)O[C@H]2c2cc(C)c(o2)[C@@H]1OC(C)=O)OC3O
Standard InChI: InChI=1S/C24H30O10/c1-10-6-15-20-23(5,33-20)8-16-21-24(34-21,22(28)32-16)17(29-12(3)26)7-14(11(2)9-25)19(18(10)31-15)30-13(4)27/h6,14,16-17,19-22,25,28H,2,7-9H2,1,3-5H3/t14-,16-,17+,19-,20+,21-,22?,23+,24-/m1/s1
Standard InChI Key: SNJPTPOTSXBKIB-IFHCYGNOSA-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: 478.49 | Molecular Weight (Monoisotopic): 478.1839 | AlogP: 1.77 | #Rotatable Bonds: 4 |
| Polar Surface Area: 140.49 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.08 | CX Basic pKa: | CX LogP: 0.35 | CX LogD: 0.35 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.37 | Np Likeness Score: 2.72 |
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):