| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4248563
Max Phase: Preclinical
Molecular Formula: C19H16O6
Molecular Weight: 340.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C/C=O)c(OC(=O)c2ccccc2OC(C)=O)c1
Standard InChI: InChI=1S/C19H16O6/c1-13(21)24-17-8-4-3-7-16(17)19(22)25-18-12-15(23-2)10-9-14(18)6-5-11-20/h3-12H,1-2H3/b6-5+
Standard InChI Key: CRTBQUQTWDTQLN-AATRIKPKSA-N
Associated Targets(Human)
HCT-8 3484 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: 340.33 | Molecular Weight (Monoisotopic): 340.0947 | AlogP: 3.05 | #Rotatable Bonds: 6 |
| Polar Surface Area: 78.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.09 | CX LogD: 3.09 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.35 | Np Likeness Score: 0.15 |
References
| 1. Lu S, Obianom ON, Ai Y.. (2018) Novel cinnamaldehyde-based aspirin derivatives for the treatment of colorectal cancer., 28 (17): [PMID:30037494] [10.1016/j.bmcl.2018.07.032] |
Source
Source(1):