ID: ALA4168531
Chembl Id: CHEMBL4168531
PubChem CID: 135385376
Max Phase: Preclinical
Molecular Formula: C16H16O4S2
Molecular Weight: 336.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(=O)c2c(OCC3CS3)cc(OCC3CS3)cc2o1
Standard InChI: InChI=1S/C16H16O4S2/c1-9-2-13(17)16-14(19-6-12-8-22-12)3-10(4-15(16)20-9)18-5-11-7-21-11/h2-4,11-12H,5-8H2,1H3
Standard InChI Key: OEHKTQASPGFXQK-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 336.43 | Molecular Weight (Monoisotopic): 336.0490 | AlogP: 3.09 | #Rotatable Bonds: 6 |
| Polar Surface Area: 48.67 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.12 | CX LogD: 2.12 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.76 | Np Likeness Score: 0.69 |
| 1. Hwang SY, Kwak SY, Kwon Y, Lee YS, Na Y.. (2017) Synthesis and biological effect of chrom-4-one derivatives as functional inhibitors of heat shock protein 27., 139 [PMID:28869891] [10.1016/j.ejmech.2017.08.065] |
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