| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA53408
Max Phase: Preclinical
Molecular Formula: C21H30O6
Molecular Weight: 378.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cc2oc1C[C@@H](C(C)C)CCC1C[C@@H](C[C@](C)(O)C2)OC1=O
Standard InChI: InChI=1S/C21H30O6/c1-12(2)13-5-6-14-7-15(27-19(14)22)10-21(3,24)11-16-9-17(20(23)25-4)18(8-13)26-16/h9,12-15,24H,5-8,10-11H2,1-4H3/t13-,14?,15-,21-/m0/s1
Standard InChI Key: LZBSJKGMAVYZOA-ZFKDUMRVSA-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: 378.47 | Molecular Weight (Monoisotopic): 378.2042 | AlogP: 3.29 | #Rotatable Bonds: 2 |
| Polar Surface Area: 85.97 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.03 | CX LogD: 3.03 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.79 | Np Likeness Score: 1.81 |
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):