| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA232274
Max Phase: Preclinical
Molecular Formula: C11H13NS2
Molecular Weight: 223.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: S=C1SCCN1CCc1ccccc1
Standard InChI: InChI=1S/C11H13NS2/c13-11-12(8-9-14-11)7-6-10-4-2-1-3-5-10/h1-5H,6-9H2
Standard InChI Key: CGFOZJLGKKICFG-UHFFFAOYSA-N
Associated Targets(non-human)
3-oxoacyl-[acyl-carrier-protein] synthase 3 287 Activities
Plasmodium falciparum 966862 Activities
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3-oxoacyl-[acyl-carrier-protein] synthase III 179 Activities
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Beta-ketoacyl-ACP-synthase III 71 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: 223.37 | Molecular Weight (Monoisotopic): 223.0489 | AlogP: 2.56 | #Rotatable Bonds: 3 |
| Polar Surface Area: 3.24 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.26 | CX LogD: 3.26 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.73 | Np Likeness Score: -1.35 |
References
| 1. Alhamadsheh MM, Waters NC, Huddler DP, Kreishman-Deitrick M, Florova G, Reynolds KA.. (2007) Synthesis and biological evaluation of thiazolidine-2-one 1,1-dioxide as inhibitors of Escherichia coli beta-ketoacyl-ACP-synthase III (FabH)., 17 (4): [PMID:17189694] [10.1016/j.bmcl.2006.11.067] |
Source
Source(1):