| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA445555
Max Phase: Preclinical
Molecular Formula: C19H18O4S
Molecular Weight: 342.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCc1ccc(S(=O)(=O)c2cc(O)c3ccccc3c2O)cc1
Standard InChI: InChI=1S/C19H18O4S/c1-2-5-13-8-10-14(11-9-13)24(22,23)18-12-17(20)15-6-3-4-7-16(15)19(18)21/h3-4,6-12,20-21H,2,5H2,1H3
Standard InChI Key: BCECDLBGKYFWCS-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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 342.42 | Molecular Weight (Monoisotopic): 342.0926 | AlogP: 4.04 | #Rotatable Bonds: 4 |
| 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: 5.36 | CX LogD: 4.80 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.70 | Np Likeness Score: -0.43 |
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):