ID: ALA2419904
Chembl Id: CHEMBL2419904
PubChem CID: 71817315
Max Phase: Preclinical
Molecular Formula: C20H17NO3S
Molecular Weight: 351.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-c2ccc(/C=C/C(=O)c3ccc(N)cc3O)s2)cc1
Standard InChI: InChI=1S/C20H17NO3S/c1-24-15-5-2-13(3-6-15)20-11-8-16(25-20)7-10-18(22)17-9-4-14(21)12-19(17)23/h2-12,23H,21H2,1H3/b10-7+
Standard InChI Key: QORMSXMBHJLFRA-JXMROGBWSA-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: 351.43 | Molecular Weight (Monoisotopic): 351.0929 | AlogP: 4.61 | #Rotatable Bonds: 5 |
| Polar Surface Area: 72.55 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.39 | CX Basic pKa: 2.84 | CX LogP: 4.81 | CX LogD: 4.51 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.40 | Np Likeness Score: -0.45 |
| 1. Hu Y, Yang Y, Yu Y, Wen G, Shang N, Zhuang W, Lu D, Zhou B, Liang B, Yue X, Li F, Du J, Bu X.. (2013) Synthesis and identification of new flavonoids targeting liver X receptor β involved pathway as potential facilitators of Aβ clearance with reduced lipid accumulation., 56 (15): [PMID:23844653] [10.1021/jm301913k] |
| 2. Chen M, Yang F, Kang J, Gan H, Lai X, Gao Y.. (2018) Discovery of molecular mechanism of a clinical herbal formula upregulating serum HDL-c levels in treatment of metabolic syndrome by in vivo and computational studies., 28 (2): [PMID:29196136] [10.1016/j.bmcl.2017.11.033] |
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