| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2272855
Max Phase: Preclinical
Molecular Formula: C20H19Cl2NO2S
Molecular Weight: 408.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(Cl)cc1)C1=C([S+]([O-])Cc2ccc(Cl)cc2)CCCC1
Standard InChI: InChI=1S/C20H19Cl2NO2S/c21-15-7-5-14(6-8-15)13-26(25)19-4-2-1-3-18(19)20(24)23-17-11-9-16(22)10-12-17/h5-12H,1-4,13H2,(H,23,24)
Standard InChI Key: HHMWBEITGMYPCU-UHFFFAOYSA-N
Associated Targets(non-human)
Scenedesmus acutus 534 Activities
Protoporphyrinogen IX oxidase 122 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 408.35 | Molecular Weight (Monoisotopic): 407.0514 | AlogP: 5.71 | #Rotatable Bonds: 5 |
| Polar Surface Area: 52.16 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.47 | CX LogD: 4.47 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.64 | Np Likeness Score: -0.73 |
References
| 1. MIYAMOTO Y, IKEDA Y, WAKABAYASHI K. (2003) Synthesis and Phytotoxic Activities of N-Substituted Phenyl Isothiazolone Derivatives, 28 (3): [10.1584/jpestics.28.293] |
Source
Source(1):