| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2437313
Max Phase: Preclinical
Molecular Formula: C19H24N2O3
Molecular Weight: 328.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CC12CC3CC(CC(C3)C1)C2)NOC(=O)Nc1ccccc1
Standard InChI: InChI=1S/C19H24N2O3/c22-17(21-24-18(23)20-16-4-2-1-3-5-16)12-19-9-13-6-14(10-19)8-15(7-13)11-19/h1-5,13-15H,6-12H2,(H,20,23)(H,21,22)
Standard InChI Key: HIHUOPQXLIWINC-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: 328.41 | Molecular Weight (Monoisotopic): 328.1787 | AlogP: 3.87 | #Rotatable Bonds: 3 |
| Polar Surface Area: 67.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.69 | CX Basic pKa: | CX LogP: 3.55 | CX LogD: 3.55 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.83 | Np Likeness Score: -0.68 |
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):