| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2043329
Max Phase: Preclinical
Molecular Formula: C17H14O7
Molecular Weight: 330.29
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 3',5-O-dimethylquercetin
Synonyms from Alternative Forms(1):
Canonical SMILES: COc1cc(-c2oc3cc(O)cc(OC)c3c(=O)c2O)ccc1O
Standard InChI: InChI=1S/C17H14O7/c1-22-11-5-8(3-4-10(11)19)17-16(21)15(20)14-12(23-2)6-9(18)7-13(14)24-17/h3-7,18-19,21H,1-2H3
Standard InChI Key: NKJWZTPASPJYBA-UHFFFAOYSA-N
Associated Targets(non-human)
Thrombin 80 Activities
Molecule Features
| Natural Product: Yes | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 330.29 | Molecular Weight (Monoisotopic): 330.0740 | AlogP: 2.59 | #Rotatable Bonds: 3 |
| Polar Surface Area: 109.36 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.38 | CX Basic pKa: | CX LogP: 1.80 | CX LogD: 0.75 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.68 | Np Likeness Score: 1.52 |
References
| 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] |
Source
Source(1):