| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267308
Max Phase: Preclinical
Molecular Formula: C22H16ClFN2O3S
Molecular Weight: 442.90
Associated Items:
Representations
Canonical SMILES: O=S(=O)(NC(c1cccc(F)c1)c1cc(Cl)c2cccnc2c1O)c1ccccc1
Standard InChI: InChI=1S/C22H16ClFN2O3S/c23-19-13-18(22(27)21-17(19)10-5-11-25-21)20(14-6-4-7-15(24)12-14)26-30(28,29)16-8-2-1-3-9-16/h1-13,20,26-27H
Standard InChI Key: BOBKHYRACNVSDL-UHFFFAOYSA-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: | 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: 442.90 | Molecular Weight (Monoisotopic): 442.0554 | AlogP: 4.80 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.29 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.01 | CX Basic pKa: 3.64 | CX LogP: 4.91 | CX LogD: 4.82 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.46 | Np Likeness Score: -1.53 |
References
| 1. Joaquim AR, Gionbelli MP, Gosmann G, Fuentefria AM, Lopes MS, Fernandes de Andrade S.. (2021) Novel Antimicrobial 8-Hydroxyquinoline-Based Agents: Current Development, Structure-Activity Relationships, and Perspectives., 64 (22.0): [PMID:34779640] [10.1021/acs.jmedchem.1c01318] |
Source
Source(1):