ID: ALA5196947

Max Phase: Preclinical

Molecular Formula: C23H24N2O6

Molecular Weight: 424.45

Representations

Canonical SMILES:  COc1cc(/C=C/c2ccc(NC(=O)C3CCCO3)cc2)c(/C=C/[N+](=O)[O-])c(OC)c1

Standard InChI:  InChI=1S/C23H24N2O6/c1-29-19-14-17(20(11-12-25(27)28)22(15-19)30-2)8-5-16-6-9-18(10-7-16)24-23(26)21-4-3-13-31-21/h5-12,14-15,21H,3-4,13H2,1-2H3,(H,24,26)/b8-5+,12-11+

Standard InChI Key:  FHVYPNAYUUMCEC-CQYWEGEGSA-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: 424.45

Molecular Weight (Monoisotopic): 424.1634

AlogP: 4.24

#Rotatable Bonds: 8

Polar Surface Area: 99.93

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.92

CX Basic pKa:

CX LogP: 3.84

CX LogD: 3.84

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.39

Np Likeness Score: -0.26

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