| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PUKALIDE
ID: ALA300390
Max Phase: Preclinical
Molecular Formula: C21H24O6
Molecular Weight: 372.42
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): pukalide
Synonyms from Alternative Forms(1):
Canonical SMILES: C=C(C)[C@H]1CCC2=C[C@@H](C[C@]3(C)O[C@H]3c3cc(C(=O)OC)c(o3)C1)OC2=O
Standard InChI: InChI=1S/C21H24O6/c1-11(2)12-5-6-13-7-14(25-19(13)22)10-21(3)18(27-21)17-9-15(20(23)24-4)16(8-12)26-17/h7,9,12,14,18H,1,5-6,8,10H2,2-4H3/t12-,14-,18-,21-/m0/s1
Standard InChI Key: PPHCYWKQJLNLQQ-TVVYHTAVSA-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: 372.42 | Molecular Weight (Monoisotopic): 372.1573 | AlogP: 3.67 | #Rotatable Bonds: 2 |
| Polar Surface Area: 78.27 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.02 | CX Basic pKa: | CX LogP: 3.40 | CX LogD: 3.40 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.45 | Np Likeness Score: 2.77 |
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):