| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2437308
Max Phase: Preclinical
Molecular Formula: C15H24N2O3
Molecular Weight: 280.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCNC(=O)ONC(=O)CC12CC3CC(CC(C3)C1)C2
Standard InChI: InChI=1S/C15H24N2O3/c1-2-16-14(19)20-17-13(18)9-15-6-10-3-11(7-15)5-12(4-10)8-15/h10-12H,2-9H2,1H3,(H,16,19)(H,17,18)
Standard InChI Key: UETRVXQCOVIDPB-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: 280.37 | Molecular Weight (Monoisotopic): 280.1787 | AlogP: 2.37 | #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: 11.91 | CX Basic pKa: | CX LogP: 1.89 | CX LogD: 1.89 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.78 | Np Likeness Score: -0.48 |
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):