| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1715258
Max Phase: Preclinical
Molecular Formula: C14H12O3S
Molecular Weight: 260.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(=O)c1ccc(OC(=O)c2cccs2)cc1
Standard InChI: InChI=1S/C14H12O3S/c1-2-12(15)10-5-7-11(8-6-10)17-14(16)13-4-3-9-18-13/h3-9H,2H2,1H3
Standard InChI Key: MZROYFBBXLZXKS-UHFFFAOYSA-N
Associated Targets(Human)
Chromobox protein homolog 1 92434 Activities
Associated Targets(non-human)
PvdQ 215 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: 260.31 | Molecular Weight (Monoisotopic): 260.0507 | AlogP: 3.56 | #Rotatable Bonds: 4 |
| Polar Surface Area: 43.37 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.81 | CX LogD: 3.81 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.48 | Np Likeness Score: -1.27 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):