ID: ALA4075916
Chembl Id: CHEMBL4075916
PubChem CID: 132251197
Max Phase: Preclinical
Molecular Formula: C20H12N2O6S
Molecular Weight: 408.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1C=Cc2c(c(-c3ccccc3)cn2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1=O
Standard InChI: InChI=1S/C20H12N2O6S/c23-18-11-10-17-19(20(18)24)16(13-4-2-1-3-5-13)12-21(17)29(27,28)15-8-6-14(7-9-15)22(25)26/h1-12H
Standard InChI Key: CGXSOVYYZLJVJM-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 408.39 | Molecular Weight (Monoisotopic): 408.0416 | AlogP: 3.08 | #Rotatable Bonds: 4 |
| Polar Surface Area: 116.35 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.72 | CX LogD: 3.72 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.37 | Np Likeness Score: -0.62 |
| 1. Manzoni L, Zucal C, Maio DD, D'Agostino VG, Thongon N, Bonomo I, Lal P, Miceli M, Baj V, Brambilla M, Cerofolini L, Elezgarai S, Biasini E, Luchinat C, Novellino E, Fragai M, Marinelli L, Provenzani A, Seneci P.. (2018) Interfering with HuR-RNA Interaction: Design, Synthesis and Biological Characterization of Tanshinone Mimics as Novel, Effective HuR Inhibitors., 61 (4): [PMID:29313684] [10.1021/acs.jmedchem.7b01176] |
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