1,1'-((3,3'-(3,6-dimethylpyrazine-2,5-diyl)bis(acryloyl))bis(5,6-dihydropyridin-2(1H)-one)

ID: ALA5279784

Chembl Id: CHEMBL5279784

Max Phase: Preclinical

Molecular Formula: C22H22N4O4

Molecular Weight: 406.44

Names and Identifiers

Canonical SMILES:  Cc1nc(/C=C/C(=O)N2CCC=CC2=O)c(C)nc1/C=C/C(=O)N1CCC=CC1=O

Standard InChI:  InChI=1S/C22H22N4O4/c1-15-17(9-11-21(29)25-13-5-3-7-19(25)27)24-16(2)18(23-15)10-12-22(30)26-14-6-4-8-20(26)28/h3-4,7-12H,5-6,13-14H2,1-2H3/b11-9+,12-10+

Standard InChI Key:  CRAYTIJKMJDEDI-WGDLNXRISA-N

Alternative Forms

1. Parent:

   

   ALA5279784

   ---

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: 406.44

Molecular Weight (Monoisotopic): 406.1641

AlogP: 1.75

#Rotatable Bonds: 4

Polar Surface Area: 100.54

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.06

CX LogP: 0.74

CX LogD: 0.74

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.71

Np Likeness Score: 0.34

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