| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA126669
Max Phase: Preclinical
Molecular Formula: C15H12O4
Molecular Weight: 256.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc(O)c(O)c1)c1cccc(O)c1
Standard InChI: InChI=1S/C15H12O4/c16-12-3-1-2-11(9-12)13(17)6-4-10-5-7-14(18)15(19)8-10/h1-9,16,18-19H/b6-4+
Standard InChI Key: WZCFLOPLJCNJKN-GQCTYLIASA-N
Associated Targets(non-human)
Arachidonate 5-lipoxygenase 2865 Activities
Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cyclooxygenase 970 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Xanthine dehydrogenase 2296 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| 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 |
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: 256.26 | Molecular Weight (Monoisotopic): 256.0736 | AlogP: 2.70 | #Rotatable Bonds: 3 |
| Polar Surface Area: 77.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.64 | CX Basic pKa: | CX LogP: 2.98 | CX LogD: 2.96 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.45 | Np Likeness Score: 0.65 |
References
| 1. Sogawa S, Nihro Y, Ueda H, Izumi A, Miki T, Matsumoto H, Satoh T.. (1993) 3,4-Dihydroxychalcones as potent 5-lipoxygenase and cyclooxygenase inhibitors., 36 (24): [PMID:8254620] [10.1021/jm00076a019] |
| 2. Sharma MC. (2013) Molecular modeling studies of substituted 3,4-dihydroxychalcone derivatives as 5-lipoxygenase and cyclooxygenase inhibitors, [10.1007/s00044-013-0745-7] |
| 3. Hofmann E, Webster J, Do T, Kline R, Snider L, Hauser Q, Higginbottom G, Campbell A, Ma L, Paula S.. (2016) Hydroxylated chalcones with dual properties: Xanthine oxidase inhibitors and radical scavengers., 24 (4): [PMID:26762836] [10.1016/j.bmc.2015.12.024] |
Source
Source(1):