| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA455414
Max Phase: Preclinical
Molecular Formula: C13H12O6S
Molecular Weight: 296.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCS(=O)(=O)c1cc(O)c2ccccc2c1O
Standard InChI: InChI=1S/C13H12O6S/c14-10-7-11(20(18,19)6-5-12(15)16)13(17)9-4-2-1-3-8(9)10/h1-4,7,14,17H,5-6H2,(H,15,16)
Standard InChI Key: AEEJSZCMSYRVSK-UHFFFAOYSA-N
Associated Targets(non-human)
Beta-ketoacyl-ACP-synthase III 71 Activities
3-oxoacyl-[acyl-carrier-protein] synthase III 179 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: 296.30 | Molecular Weight (Monoisotopic): 296.0355 | AlogP: 1.50 | #Rotatable Bonds: 4 |
| Polar Surface Area: 111.90 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.40 | CX Basic pKa: | CX LogP: 1.71 | CX LogD: -2.33 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.74 | Np Likeness Score: -0.27 |
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):