ID: ALA5203350

Max Phase: Preclinical

Molecular Formula: C26H24N2O5

Molecular Weight: 444.49

Representations

Canonical SMILES:  COc1cc(/C=C/c2ccc(NC(=O)c3cccc(C)c3)cc2)c(/C=C/[N+](=O)[O-])c(OC)c1

Standard InChI:  InChI=1S/C26H24N2O5/c1-18-5-4-6-21(15-18)26(29)27-22-11-8-19(9-12-22)7-10-20-16-23(32-2)17-25(33-3)24(20)13-14-28(30)31/h4-17H,1-3H3,(H,27,29)/b10-7+,14-13+

Standard InChI Key:  RRZJCTKSVBBBID-CDITWBNYSA-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: 444.49

Molecular Weight (Monoisotopic): 444.1685

AlogP: 5.68

#Rotatable Bonds: 8

Polar Surface Area: 90.70

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.77

CX LogD: 5.77

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.27

Np Likeness Score: -0.59

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