| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA462374
Max Phase: Preclinical
Molecular Formula: C20H14O4S
Molecular Weight: 350.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(c1ccc2ccccc2c1)c1cc(O)c2ccccc2c1O
Standard InChI: InChI=1S/C20H14O4S/c21-18-12-19(20(22)17-8-4-3-7-16(17)18)25(23,24)15-10-9-13-5-1-2-6-14(13)11-15/h1-12,21-22H
Standard InChI Key: NEXUTBMTXKQNMP-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: 350.40 | Molecular Weight (Monoisotopic): 350.0613 | AlogP: 4.24 | #Rotatable Bonds: 2 |
| Polar Surface Area: 74.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.96 | CX Basic pKa: | CX LogP: 4.95 | CX LogD: 4.38 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.53 | Np Likeness Score: -0.45 |
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):