| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA501551
Max Phase: Preclinical
Molecular Formula: C17H12O2S
Molecular Weight: 280.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(SC2=CC(=O)c3ccccc3C2=O)cc1
Standard InChI: InChI=1S/C17H12O2S/c1-11-6-8-12(9-7-11)20-16-10-15(18)13-4-2-3-5-14(13)17(16)19/h2-10H,1H3
Standard InChI Key: IHRGUZGBIGODSC-UHFFFAOYSA-N
Associated Targets(non-human)
Beta-ketoacyl-ACP-synthase III 71 Activities
3-oxoacyl-[acyl-carrier-protein] synthase III 179 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 |
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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: 280.35 | Molecular Weight (Monoisotopic): 280.0558 | AlogP: 4.05 | #Rotatable Bonds: 2 |
| Polar Surface Area: 34.14 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.77 | CX LogD: 3.77 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.83 | Np Likeness Score: -0.20 |
References
| 1. Alhamadsheh MM, Waters NC, Sachdeva S, Lee P, Reynolds KA.. (2008) Synthesis and biological evaluation of novel sulfonyl-naphthalene-1,4-diols as FabH inhibitors., 18 (24): [PMID:18996691] [10.1016/j.bmcl.2008.10.097] |
Source
Source(1):