| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5094433
Max Phase: Preclinical
Molecular Formula: C17H21Cl2NO2
Molecular Weight: 342.27
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc(Cl)cc1Cl)N(O)CCCCCC1CC1
Standard InChI: InChI=1S/C17H21Cl2NO2/c18-15-9-7-14(16(19)12-15)8-10-17(21)20(22)11-3-1-2-4-13-5-6-13/h7-10,12-13,22H,1-6,11H2/b10-8+
Standard InChI Key: XECRERJBAWZBKY-CSKARUKUSA-N
Associated Targets(non-human)
Botulinum neurotoxin type A 1303 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: 342.27 | Molecular Weight (Monoisotopic): 341.0949 | AlogP: 5.19 | #Rotatable Bonds: 8 |
| Polar Surface Area: 40.54 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.78 | CX Basic pKa: | CX LogP: 5.24 | CX LogD: 5.22 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.31 | Np Likeness Score: -0.30 |
References
| 1. Patel EN, Turner LD, Hixon MS, Janda KD.. (2022) Identification of Slow-Binding Inhibitors of the BoNT/A Protease., 13 (4.0): [PMID:35450355] [10.1021/acsmedchemlett.2c00028] |
Source
Source(1):