| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5269120
Max Phase: Preclinical
Molecular Formula: C22H23NO5
Molecular Weight: 381.43
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C/C(=O)N2CCC=C(C#CC3CC3)C2=O)cc(OC)c1OC
Standard InChI: InChI=1S/C22H23NO5/c1-26-18-13-16(14-19(27-2)21(18)28-3)9-11-20(24)23-12-4-5-17(22(23)25)10-8-15-6-7-15/h5,9,11,13-15H,4,6-7,12H2,1-3H3/b11-9+
Standard InChI Key: QJMFPDBBSFMUCX-PKNBQFBNSA-N
Associated Targets(Human)
NCI-H1703 410 Activities
HeLa 62764 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 381.43 | Molecular Weight (Monoisotopic): 381.1576 | AlogP: 2.82 | #Rotatable Bonds: 5 |
| Polar Surface Area: 65.07 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.88 | CX LogD: 2.88 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.58 | Np Likeness Score: 0.38 |
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):