| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2437304
Max Phase: Preclinical
Molecular Formula: C15H23NO2
Molecular Weight: 249.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)ON=C(CC23CC4CC(CC(C4)C2)C3)O1
Standard InChI: InChI=1S/C15H23NO2/c1-14(2)17-13(16-18-14)9-15-6-10-3-11(7-15)5-12(4-10)8-15/h10-12H,3-9H2,1-2H3
Standard InChI Key: BJQAAMLKTYNMLW-UHFFFAOYSA-N
Associated Targets(non-human)
Botulinum neurotoxin type A 238 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: 249.35 | Molecular Weight (Monoisotopic): 249.1729 | AlogP: 3.69 | #Rotatable Bonds: 2 |
| Polar Surface Area: 30.82 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.84 | CX LogP: 3.23 | CX LogD: 3.23 |
| Aromatic Rings: 0 | Heavy Atoms: 18 | QED Weighted: 0.75 | Np Likeness Score: 0.22 |
References
| 1. Silhár P, Eubanks LM, Seki H, Pellett S, Javor S, Tepp WH, Johnson EA, Janda KD.. (2013) Targeting botulinum A cellular toxicity: a prodrug approach., 56 (20): [PMID:24127873] [10.1021/jm400873n] |
Source
Source(1):