| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA451059
Max Phase: Preclinical
Molecular Formula: C21H16O4S
Molecular Weight: 364.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)c2cc(O)c3cc4ccccc4cc3c2O)cc1
Standard InChI: InChI=1S/C21H16O4S/c1-13-6-8-16(9-7-13)26(24,25)20-12-19(22)17-10-14-4-2-3-5-15(14)11-18(17)21(20)23/h2-12,22-23H,1H3
Standard InChI Key: DKOISANXNBXJMG-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: 364.42 | Molecular Weight (Monoisotopic): 364.0769 | AlogP: 4.55 | #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: 6.92 | CX Basic pKa: | CX LogP: 5.46 | CX LogD: 4.87 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.40 | Np Likeness Score: -0.39 |
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):