| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3827923
Max Phase: Preclinical
Molecular Formula: C19H18O3
Molecular Weight: 294.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc2c(cc1C(=O)c1ccccc1C(=O)O)CCCC2
Standard InChI: InChI=1S/C19H18O3/c1-12-10-13-6-2-3-7-14(13)11-17(12)18(20)15-8-4-5-9-16(15)19(21)22/h4-5,8-11H,2-3,6-7H2,1H3,(H,21,22)
Standard InChI Key: BKIOAOJEWJMUDA-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: 294.35 | Molecular Weight (Monoisotopic): 294.1256 | AlogP: 3.80 | #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: 3.49 | CX Basic pKa: | CX LogP: 5.06 | CX LogD: 1.68 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.88 | Np Likeness Score: -0.33 |
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):