ID: ALA5196153

Max Phase: Preclinical

Molecular Formula: C24H21N3O5

Molecular Weight: 431.45

Representations

Canonical SMILES:  COc1cc(/C=C/c2ccc(NC(=O)c3ccccn3)cc2)c(/C=C/[N+](=O)[O-])c(OC)c1

Standard InChI:  InChI=1S/C24H21N3O5/c1-31-20-15-18(21(12-14-27(29)30)23(16-20)32-2)9-6-17-7-10-19(11-8-17)26-24(28)22-5-3-4-13-25-22/h3-16H,1-2H3,(H,26,28)/b9-6+,14-12+

Standard InChI Key:  ZPILZOYLIVPFSF-TZOAMJEDSA-N

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

Properties

Molecular Weight: 431.45

Molecular Weight (Monoisotopic): 431.1481

AlogP: 4.77

#Rotatable Bonds: 8

Polar Surface Area: 103.59

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.49

CX LogP: 4.42

CX LogD: 4.42

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.31

Np Likeness Score: -0.64

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