| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4450317
Max Phase: Preclinical
Molecular Formula: C26H24N4O3S
Molecular Weight: 472.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(NC(=O)CSc2nccn2-c2cccc(C(=O)Nc3ccccc3)c2)cc1
Standard InChI: InChI=1S/C26H24N4O3S/c1-2-33-23-13-11-21(12-14-23)28-24(31)18-34-26-27-15-16-30(26)22-10-6-7-19(17-22)25(32)29-20-8-4-3-5-9-20/h3-17H,2,18H2,1H3,(H,28,31)(H,29,32)
Standard InChI Key: RPEMFKZGNPHUGU-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: Unknown | 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: 472.57 | Molecular Weight (Monoisotopic): 472.1569 | AlogP: 5.25 | #Rotatable Bonds: 9 |
| Polar Surface Area: 85.25 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.47 | CX LogP: 4.94 | CX LogD: 4.94 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.32 | Np Likeness Score: -2.23 |
References
| 1. Zhou Y, McGillick BE, Teng YG, Haranahalli K, Ojima I, Swaminathan S, Rizzo RC.. (2016) Identification of small molecule inhibitors of botulinum neurotoxin serotype E via footprint similarity., 24 (20): [PMID:27543389] [10.1016/j.bmc.2016.07.031] |
Source
Source(1):