| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3828630
Max Phase: Preclinical
Molecular Formula: C17H12N2O5
Molecular Weight: 324.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)/C=C/C(=O)Nc1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2
Standard InChI: InChI=1S/C17H12N2O5/c20-16(5-6-17(21)22)18-12-1-3-14-10(8-12)7-11-9-13(19(23)24)2-4-15(11)14/h1-6,8-9H,7H2,(H,18,20)(H,21,22)/b6-5+
Standard InChI Key: UWWANAPPEOJEGH-AATRIKPKSA-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: 324.29 | Molecular Weight (Monoisotopic): 324.0746 | AlogP: 2.75 | #Rotatable Bonds: 4 |
| Polar Surface Area: 109.54 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.44 | CX Basic pKa: | CX LogP: 3.10 | CX LogD: -0.29 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.44 | Np Likeness Score: -0.95 |
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):