ID: ALA100922
Max Phase: Preclinical
Molecular Formula: C14H12O2
Molecular Weight: 212.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1ccc(/C=C/c2ccccc2)cc1O
Standard InChI: InChI=1S/C14H12O2/c15-13-9-8-12(10-14(13)16)7-6-11-4-2-1-3-5-11/h1-10,15-16H/b7-6+
Standard InChI Key: MLQDDSFDIGRHMD-VOTSOKGWSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 212.25 | Molecular Weight (Monoisotopic): 212.0837 | AlogP: 3.27 | #Rotatable Bonds: 2 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.76 | CX Basic pKa: | CX LogP: 3.71 | CX LogD: 3.69 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.59 | Np Likeness Score: 0.67 |
| 1. Thakkar K, Geahlen RL, Cushman M.. (1993) Synthesis and protein-tyrosine kinase inhibitory activity of polyhydroxylated stilbene analogues of piceatannol., 36 (20): [PMID:8411012] [10.1021/jm00072a015] |
| 2. Qian YP, Cai YJ, Fan GJ, Wei QY, Yang J, Zheng LF, Li XZ, Fang JG, Zhou B.. (2009) Antioxidant-based lead discovery for cancer chemoprevention: the case of resveratrol., 52 (7): [PMID:19271734] [10.1021/jm8015415] |
| 3. Sobolev VS, Khan SI, Tabanca N, Wedge DE, Manly SP, Cutler SJ, Coy MR, Becnel JJ, Neff SA, Gloer JB.. (2011) Biological activity of peanut (Arachis hypogaea) phytoalexins and selected natural and synthetic Stilbenoids., 59 (5): [PMID:21314127] [10.1021/jf104742n] |
| 4. Rayne S, Goss CD, Forest K, Friesen KJ. (2010) Quantitative structureactivity relationships for estimating the aryl hydrocarbon receptor binding affinities of resveratrol derivatives and the antioxidant activities of hydroxystilbenes, 19 (8): [10.1007/s00044-009-9236-2] |
Source(1):
