ID: ALA5207907

Max Phase: Preclinical

Molecular Formula: C25H21ClN2O5

Molecular Weight: 464.91

Representations

Canonical SMILES:  COc1cc(/C=C/c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c(/C=C/[N+](=O)[O-])c(OC)c1

Standard InChI:  InChI=1S/C25H21ClN2O5/c1-32-22-15-19(23(13-14-28(30)31)24(16-22)33-2)6-3-17-4-11-21(12-5-17)27-25(29)18-7-9-20(26)10-8-18/h3-16H,1-2H3,(H,27,29)/b6-3+,14-13+

Standard InChI Key:  ADBKQIFIPDHZBV-UYICEXLRSA-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: 464.91

Molecular Weight (Monoisotopic): 464.1139

AlogP: 6.03

#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: 5.86

CX LogD: 5.86

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.25

Np Likeness Score: -0.55

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