| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA54145
Max Phase: Preclinical
Molecular Formula: C23H26O9
Molecular Weight: 446.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C)[C@@H]1Cc2oc(cc2C(=O)OC)[C@@H]2O[C@@]2(C)C[C@H]2OC(=O)[C@@]3(O[C@H]23)[C@@H](OC(C)=O)C1
Standard InChI: InChI=1S/C23H26O9/c1-10(2)12-6-14-13(20(25)27-5)8-15(29-14)18-22(4,31-18)9-16-19-23(32-19,21(26)30-16)17(7-12)28-11(3)24/h8,12,16-19H,1,6-7,9H2,2-5H3/t12-,16-,17+,18+,19-,22+,23-/m1/s1
Standard InChI Key: QFVLPFJFNHETFU-PODBDYCPSA-N
Associated Targets(non-human)
Acetylcholine receptor 120 Activities
Molecule Features
| Natural Product: Yes | 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: 446.45 | Molecular Weight (Monoisotopic): 446.1577 | AlogP: 2.42 | #Rotatable Bonds: 3 |
| Polar Surface Area: 117.10 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.02 | CX LogD: 2.02 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.30 | Np Likeness Score: 2.98 |
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):