| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2272851
Max Phase: Preclinical
Molecular Formula: C17H18ClNO4S
Molecular Weight: 367.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)OC(=O)c1cc(-n2c(=O)c3c([s+]2[O-])CCCC3)ccc1Cl
Standard InChI: InChI=1S/C17H18ClNO4S/c1-10(2)23-17(21)13-9-11(7-8-14(13)18)19-16(20)12-5-3-4-6-15(12)24(19)22/h7-10H,3-6H2,1-2H3
Standard InChI Key: AKIYRAVGZMIZBG-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 |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 367.85 | Molecular Weight (Monoisotopic): 367.0645 | AlogP: 3.66 | #Rotatable Bonds: 3 |
| Polar Surface Area: 71.36 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.21 | CX Basic pKa: | CX LogP: 2.34 | CX LogD: 2.34 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.61 | Np Likeness Score: -0.93 |
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):