| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2413460
Max Phase: Preclinical
Molecular Formula: C21H22O7
Molecular Weight: 386.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)/C=C(O)/C=C/c2cc(OC)c(OC)c(OC)c2)ccc1O
Standard InChI: InChI=1S/C21H22O7/c1-25-18-11-14(6-8-16(18)23)17(24)12-15(22)7-5-13-9-19(26-2)21(28-4)20(10-13)27-3/h5-12,22-23H,1-4H3/b7-5+,15-12-
Standard InChI Key: QSABFKSBHZXHER-WDEHPLMISA-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: 386.40 | Molecular Weight (Monoisotopic): 386.1366 | AlogP: 3.76 | #Rotatable Bonds: 8 |
| Polar Surface Area: 94.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.22 | CX Basic pKa: | CX LogP: 2.81 | CX LogD: 2.75 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.31 | Np Likeness Score: 0.65 |
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):