| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3828080
Max Phase: Preclinical
Molecular Formula: C20H14O3
Molecular Weight: 302.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccccc1C(=O)c1ccc2c3c(cccc13)CC2
Standard InChI: InChI=1S/C20H14O3/c21-19(15-5-1-2-6-17(15)20(22)23)16-11-10-13-9-8-12-4-3-7-14(16)18(12)13/h1-7,10-11H,8-9H2,(H,22,23)
Standard InChI Key: ZEWLGPFHBSBEEG-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: 302.33 | Molecular Weight (Monoisotopic): 302.0943 | AlogP: 3.87 | #Rotatable Bonds: 3 |
| Polar Surface Area: 54.37 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.45 | CX Basic pKa: | CX LogP: 4.64 | CX LogD: 1.25 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.75 | Np Likeness Score: -0.24 |
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):