| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2413470
Max Phase: Preclinical
Molecular Formula: C20H20N2O4
Molecular Weight: 352.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C/c2cc(-c3ccc(O)cc3)[nH]n2)cc(OC)c1OC
Standard InChI: InChI=1S/C20H20N2O4/c1-24-18-10-13(11-19(25-2)20(18)26-3)4-7-15-12-17(22-21-15)14-5-8-16(23)9-6-14/h4-12,23H,1-3H3,(H,21,22)/b7-4+
Standard InChI Key: PGZCQAZBAFXPQH-QPJJXVBHSA-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: 352.39 | Molecular Weight (Monoisotopic): 352.1423 | AlogP: 3.98 | #Rotatable Bonds: 6 |
| Polar Surface Area: 76.60 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.84 | CX Basic pKa: 2.73 | CX LogP: 3.64 | CX LogD: 3.64 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.70 | Np Likeness Score: -0.12 |
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):