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ID: ALA397859
Max Phase: Preclinical
Molecular Formula: C11H13NO3S
Molecular Weight: 239.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1N(CCc2ccccc2)CCS1(=O)=O
Standard InChI: InChI=1S/C11H13NO3S/c13-11-12(8-9-16(11,14)15)7-6-10-4-2-1-3-5-10/h1-5H,6-9H2
Standard InChI Key: YELFFBLGULIHGX-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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Escherichia coli 133304 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: 239.30 | Molecular Weight (Monoisotopic): 239.0616 | AlogP: 1.08 | #Rotatable Bonds: 3 |
| Polar Surface Area: 54.45 | Molecular Species: | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.03 | CX LogD: 1.03 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.79 | Np Likeness Score: -0.73 |
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):