| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2437309
Max Phase: Preclinical
Molecular Formula: C17H28N2O3
Molecular Weight: 308.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)NC(=O)ONC(=O)CC12CC3CC(CC(C3)C1)C2
Standard InChI: InChI=1S/C17H28N2O3/c1-16(2,3)18-15(21)22-19-14(20)10-17-7-11-4-12(8-17)6-13(5-11)9-17/h11-13H,4-10H2,1-3H3,(H,18,21)(H,19,20)
Standard InChI Key: STUMYBDFHCWZDP-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: 308.42 | Molecular Weight (Monoisotopic): 308.2100 | AlogP: 3.15 | #Rotatable Bonds: 2 |
| 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: 12.00 | CX Basic pKa: | CX LogP: 2.59 | CX LogD: 2.59 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.77 | Np Likeness Score: -0.42 |
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):