N-(4-((E)-3,5-dimethoxy-2-((E)-2-nitrovinyl)styryl)phenyl)furan-2-carboxamide

ID: ALA5202921

Chembl Id: CHEMBL5202921

PubChem CID: 163322355

Max Phase: Preclinical

Molecular Formula: C23H20N2O6

Molecular Weight: 420.42

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C/c2ccc(NC(=O)c3ccco3)cc2)c(/C=C/[N+](=O)[O-])c(OC)c1

Standard InChI:  InChI=1S/C23H20N2O6/c1-29-19-14-17(20(11-12-25(27)28)22(15-19)30-2)8-5-16-6-9-18(10-7-16)24-23(26)21-4-3-13-31-21/h3-15H,1-2H3,(H,24,26)/b8-5+,12-11+

Standard InChI Key:  HOPNWVAJWVCASY-CQYWEGEGSA-N

Alternative Forms

1. Parent:

   

   ALA5202921

   ---

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: 420.42

Molecular Weight (Monoisotopic): 420.1321

AlogP: 4.97

#Rotatable Bonds: 8

Polar Surface Area: 103.84

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.31

CX LogD: 4.31

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.31

Np Likeness Score: -0.61

References

1. Zhang XX, Diao LZ, Chen LZ, Ma D, Wang YM, Jiang H, Ruan BF, Liu XH..  (2022)  Discovery of 4-((E)-3,5-dimethoxy-2-((E)-2-nitrovinyl)styryl)aniline derivatives as potent and orally active NLRP3 inflammasome inhibitors for colitis.,  236  [PMID:35428012] [10.1016/j.ejmech.2022.114357]

Source

Source(1):

• Scientific Literature