| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2413477
Max Phase: Preclinical
Molecular Formula: C18H16O5
Molecular Weight: 312.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C/C(O)=C/C(=O)c2ccc(O)cc2)ccc1O
Standard InChI: InChI=1S/C18H16O5/c1-23-18-10-12(3-9-16(18)21)2-6-15(20)11-17(22)13-4-7-14(19)8-5-13/h2-11,19-21H,1H3/b6-2+,15-11-
Standard InChI Key: ZIDXREBLPMGOCJ-ZMXQUZCPSA-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: 312.32 | Molecular Weight (Monoisotopic): 312.0998 | AlogP: 3.44 | #Rotatable Bonds: 5 |
| Polar Surface Area: 86.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.80 | CX Basic pKa: | CX LogP: 2.98 | CX LogD: 2.83 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.34 | Np Likeness Score: 0.86 |
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):