| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2437303
Max Phase: Preclinical
Molecular Formula: C23H26N2O5
Molecular Weight: 410.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(=O)oc2cc(NC(=O)ONC(=O)CC34CC5CC(CC(C5)C3)C4)ccc12
Standard InChI: InChI=1S/C23H26N2O5/c1-13-4-21(27)29-19-8-17(2-3-18(13)19)24-22(28)30-25-20(26)12-23-9-14-5-15(10-23)7-16(6-14)11-23/h2-4,8,14-16H,5-7,9-12H2,1H3,(H,24,28)(H,25,26)
Standard InChI Key: NCUDUCYYLYHYDR-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: 410.47 | Molecular Weight (Monoisotopic): 410.1842 | AlogP: 4.29 | #Rotatable Bonds: 3 |
| Polar Surface Area: 97.64 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.37 | CX Basic pKa: | CX LogP: 3.66 | CX LogD: 3.66 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.58 | Np Likeness Score: -0.61 |
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):