1,1'-((3,3'-(1,4-phenylene)bis(acryloyl))bis(5,6-dihydropyridin-2(1H)-one)

ID: ALA5288171

Chembl Id: CHEMBL5288171

Max Phase: Preclinical

Molecular Formula: C22H20N2O4

Molecular Weight: 376.41

Names and Identifiers

Canonical SMILES:  O=C1C=CCCN1C(=O)/C=C/c1ccc(/C=C/C(=O)N2CCC=CC2=O)cc1

Standard InChI:  InChI=1S/C22H20N2O4/c25-19-5-1-3-15-23(19)21(27)13-11-17-7-9-18(10-8-17)12-14-22(28)24-16-4-2-6-20(24)26/h1-2,5-14H,3-4,15-16H2/b13-11+,14-12+

Standard InChI Key:  HOIDJUKRHMANGA-PHEQNACWSA-N

Alternative Forms

1. Parent:

   

   ALA5288171

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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

Calculated Properties

Molecular Weight: 376.41

Molecular Weight (Monoisotopic): 376.1423

AlogP: 2.34

#Rotatable Bonds: 4

Polar Surface Area: 74.76

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.45

CX LogD: 2.45

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.76

Np Likeness Score: 0.53

References

1. Qian J, Xu Z, Zhu P, Meng C, Liu Y, Shan W, He A, Gu Y, Ran F, Zhang Y, Ling Y..  (2021)  A Derivative of Piperlongumine and Ligustrazine as a Potential Thioredoxin Reductase Inhibitor in Drug-Resistant Hepatocellular Carcinoma.,  84  (12.0): [PMID:34806369] [10.1021/acs.jnatprod.1c00618]

Source

Source(1):

• Scientific Literature