| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3828345
Max Phase: Preclinical
Molecular Formula: C21H13NO4
Molecular Weight: 343.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccccc1C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1-2
Standard InChI: InChI=1S/C21H13NO4/c23-19-15-6-2-1-5-13(15)14-10-9-12(11-18(14)19)22-20(24)16-7-3-4-8-17(16)21(25)26/h1-11H,(H,22,24)(H,25,26)
Standard InChI Key: AFLSVPDXCXLNDA-UHFFFAOYSA-N
Associated Targets(non-human)
Botulinum neurotoxin type E 94 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: 343.34 | Molecular Weight (Monoisotopic): 343.0845 | AlogP: 3.85 | #Rotatable Bonds: 3 |
| Polar Surface Area: 83.47 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.91 | CX Basic pKa: | CX LogP: 3.86 | CX LogD: 0.37 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.59 | Np Likeness Score: -0.58 |
References
| 1. Kumar G, Agarwal R, Swaminathan S.. (2016) Small molecule non-peptide inhibitors of botulinum neurotoxin serotype E: Structure-activity relationship and a pharmacophore model., 24 (18): [PMID:27353886] [10.1016/j.bmc.2016.06.036] |
Source
Source(1):