| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2413456
Max Phase: Preclinical
Molecular Formula: C19H18O6
Molecular Weight: 342.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C/C(O)=C/C(=O)c2ccc(O)c(OC)c2)ccc1O
Standard InChI: InChI=1S/C19H18O6/c1-24-18-9-12(4-7-15(18)21)3-6-14(20)11-17(23)13-5-8-16(22)19(10-13)25-2/h3-11,20-22H,1-2H3/b6-3+,14-11-
Standard InChI Key: PYORBIHHZKVEJO-RFTOOIFDSA-N
Associated Targets(Human)
MeWo 235 Activities
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: 342.35 | Molecular Weight (Monoisotopic): 342.1103 | AlogP: 3.45 | #Rotatable Bonds: 6 |
| Polar Surface Area: 96.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.20 | CX Basic pKa: | CX LogP: 2.82 | CX LogD: 2.76 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.32 | Np Likeness Score: 0.64 |
References
| 1. Caldarelli A, Penucchini E, Caprioglio D, Genazzani AA, Minassi A.. (2013) Synthesis and tubulin-binding properties of non-symmetrical click C5-curcuminoids., 21 (17): [PMID:23830698] [10.1016/j.bmc.2013.05.053] |
Source
Source(1):