| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5082531
Max Phase: Preclinical
Molecular Formula: C12H11Cl2NO2
Molecular Weight: 272.13
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CCN(O)C(=O)/C=C/c1ccc(Cl)cc1Cl
Standard InChI: InChI=1S/C12H11Cl2NO2/c1-2-7-15(17)12(16)6-4-9-3-5-10(13)8-11(9)14/h2-6,8,17H,1,7H2/b6-4+
Standard InChI Key: LSMBWWWRPMSLJN-GQCTYLIASA-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: 272.13 | Molecular Weight (Monoisotopic): 271.0167 | AlogP: 3.41 | #Rotatable Bonds: 4 |
| Polar Surface Area: 40.54 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.54 | CX Basic pKa: | CX LogP: 3.49 | CX LogD: 3.46 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.39 | Np Likeness Score: -0.92 |
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):