4-oxo-3,5-bis(3,4,5-trimethoxybenzylidene)piperidine-1-carbaldehyde

ID: ALA5276508

Chembl Id: CHEMBL5276508

Max Phase: Preclinical

Molecular Formula: C26H29NO8

Molecular Weight: 483.52

Names and Identifiers

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

Alternative Forms

1. Parent:

   

   ALA5276508

   ---

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

Calculated 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: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

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):

• Scientific Literature