| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DEOXYLOPHOTOXIN
ID: ALA50134
Max Phase: Preclinical
Molecular Formula: C22H24O7
Molecular Weight: 400.43
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): deoxylophotoxin
Synonyms from Alternative Forms(1):
Canonical SMILES: C=C(C)[C@@H]1Cc2oc(cc2C=O)[C@@H]2O[C@@]2(C)C[C@@H]2C=C(C(=O)O2)[C@@H](OC(C)=O)C1
Standard InChI: InChI=1S/C22H24O7/c1-11(2)13-5-17-14(10-23)7-19(28-17)20-22(4,29-20)9-15-8-16(21(25)27-15)18(6-13)26-12(3)24/h7-8,10,13,15,18,20H,1,5-6,9H2,2-4H3/t13-,15+,18+,20+,22+/m1/s1
Standard InChI Key: NPZNRRDKNMSIDD-HGQVNPMOSA-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: 400.43 | Molecular Weight (Monoisotopic): 400.1522 | AlogP: 3.23 | #Rotatable Bonds: 3 |
| Polar Surface Area: 95.34 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.84 | CX Basic pKa: | CX LogP: 2.31 | CX LogD: 2.31 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.33 | Np Likeness Score: 3.19 |
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):