ID: ALA5208054

Max Phase: Preclinical

Molecular Formula: C27H26N2O6

Molecular Weight: 474.51

Representations

Canonical SMILES:  CCOc1ccc(C(=O)Nc2ccc(/C=C/c3cc(OC)cc(OC)c3/C=C/[N+](=O)[O-])cc2)cc1

Standard InChI:  InChI=1S/C27H26N2O6/c1-4-35-23-13-9-20(10-14-23)27(30)28-22-11-6-19(7-12-22)5-8-21-17-24(33-2)18-26(34-3)25(21)15-16-29(31)32/h5-18H,4H2,1-3H3,(H,28,30)/b8-5+,16-15+

Standard InChI Key:  NEZPGRIXDRDICN-JLVWRENBSA-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: 474.51

Molecular Weight (Monoisotopic): 474.1791

AlogP: 5.77

#Rotatable Bonds: 10

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: 5.45

CX LogD: 5.45

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.23

Np Likeness Score: -0.53

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