| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276508
Max Phase: Preclinical
Molecular Formula: C26H29NO8
Molecular Weight: 483.52
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C2\CN(C=O)C/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
Standard InChI: InChI=1S/C26H29NO8/c1-30-20-9-16(10-21(31-2)25(20)34-5)7-18-13-27(15-28)14-19(24(18)29)8-17-11-22(32-3)26(35-6)23(12-17)33-4/h7-12,15H,13-14H2,1-6H3/b18-7+,19-8+
Standard InChI Key: SUBGOPMHICIESW-NDILIQOGSA-N
Associated Targets(Human)
NSCLC 640 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 483.52 | Molecular Weight (Monoisotopic): 483.1893 | AlogP: 3.25 | #Rotatable Bonds: 9 |
| Polar Surface Area: 92.76 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.51 | CX LogD: 2.51 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.40 | Np Likeness Score: 0.03 |
References
| 1. Zhu P, Qian J, Xu Z, Meng C, Zhu W, Ran F, Zhang W, Zhang Y, Ling Y.. (2021) Overview of piperlongumine analogues and their therapeutic potential., 220 [PMID:33930801] [10.1016/j.ejmech.2021.113471] |
Source
Source(1):