ID: ALA2043332
Chembl Id: CHEMBL2043332
Cas Number: 13459-07-9
PubChem CID: 26034
Max Phase: Preclinical
Molecular Formula: C17H14O7
Molecular Weight: 330.29
Molecule Type: Small molecule
Associated Items:
Synonyms: Show More⌵
Canonical SMILES: COc1cc(OC)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1
Standard InChI: InChI=1S/C17H14O7/c1-22-9-6-12(23-2)14-13(7-9)24-17(16(21)15(14)20)8-3-4-10(18)11(19)5-8/h3-7,18-19,21H,1-2H3
Standard InChI Key: FXGCMNIMMTVBFZ-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 330.29 | Molecular Weight (Monoisotopic): 330.0740 | AlogP: 2.59 | #Rotatable Bonds: 3 |
| Polar Surface Area: 109.36 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.32 | CX Basic pKa: ┄ | CX LogP: 1.80 | CX LogD: 1.75 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.63 | Np Likeness Score: 1.31 |
| 1. Shi ZH, Li NG, Tang YP, Wei-Li, Lian-Yin, Yang JP, Hao-Tang, Duan JA.. (2012) Metabolism-based synthesis, biologic evaluation and SARs analysis of O-methylated analogs of quercetin as thrombin inhibitors., 54 [PMID:22647223] [10.1016/j.ejmech.2012.04.044] |
| 2. Li X, Guo T, Feng Q, Bai T, Wu L, Liu Y, Zheng X, Jia J, Pei J, Wu S, Song Y, Zhang Y.. (2022) Progress of thrombus formation and research on the structure-activity relationship for antithrombotic drugs., 228 [PMID:34902735] [10.1016/j.ejmech.2021.114035] |
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