| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2272854
Max Phase: Preclinical
Molecular Formula: C13H12ClNO2S
Molecular Weight: 281.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1c2c([s+]([O-])n1-c1ccc(Cl)cc1)CCCC2
Standard InChI: InChI=1S/C13H12ClNO2S/c14-9-5-7-10(8-6-9)15-13(16)11-3-1-2-4-12(11)18(15)17/h5-8H,1-4H2
Standard InChI Key: XRHRLKMEPMWEGN-UHFFFAOYSA-N
Associated Targets(non-human)
Scenedesmus acutus 534 Activities
Protoporphyrinogen IX oxidase 122 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 281.76 | Molecular Weight (Monoisotopic): 281.0277 | AlogP: 3.10 | #Rotatable Bonds: 1 |
| Polar Surface Area: 45.06 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.23 | CX Basic pKa: | CX LogP: 1.56 | CX LogD: 1.56 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.75 | Np Likeness Score: -0.69 |
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):