ID: ALA5208932

Max Phase: Preclinical

Molecular Formula: C26H24N2O6

Molecular Weight: 460.49

Representations

Canonical SMILES:  COc1ccc(C(=O)Nc2ccc(/C=C/c3cc(OC)cc(OC)c3/C=C/[N+](=O)[O-])cc2)cc1

Standard InChI:  InChI=1S/C26H24N2O6/c1-32-22-12-8-19(9-13-22)26(29)27-21-10-5-18(6-11-21)4-7-20-16-23(33-2)17-25(34-3)24(20)14-15-28(30)31/h4-17H,1-3H3,(H,27,29)/b7-4+,15-14+

Standard InChI Key:  GSQGBSXKSCONPO-JMAUVIMASA-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: 460.49

Molecular Weight (Monoisotopic): 460.1634

AlogP: 5.38

#Rotatable Bonds: 9

Polar Surface Area: 99.93

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.10

CX LogD: 5.10

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.26

Np Likeness Score: -0.37

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