| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2437310
Max Phase: Preclinical
Molecular Formula: C17H26N2O4
Molecular Weight: 322.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CC12CC3CC(CC(C3)C1)C2)NOC(=O)N1CCOCC1
Standard InChI: InChI=1S/C17H26N2O4/c20-15(18-23-16(21)19-1-3-22-4-2-19)11-17-8-12-5-13(9-17)7-14(6-12)10-17/h12-14H,1-11H2,(H,18,20)
Standard InChI Key: WQRWZLUHTCYHEM-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: 322.41 | Molecular Weight (Monoisotopic): 322.1893 | AlogP: 2.09 | #Rotatable Bonds: 2 |
| Polar Surface Area: 67.87 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.78 | CX Basic pKa: | CX LogP: 1.54 | CX LogD: 1.54 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.79 | Np Likeness Score: -0.87 |
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):