ID: ALA5209065

Max Phase: Preclinical

Molecular Formula: C27H22N2O6

Molecular Weight: 470.48

Representations

Canonical SMILES:  COc1cc(/C=C/c2ccc(NC(=O)c3cc4ccccc4o3)cc2)c(/C=C/[N+](=O)[O-])c(OC)c1

Standard InChI:  InChI=1S/C27H22N2O6/c1-33-22-15-19(23(13-14-29(31)32)25(17-22)34-2)10-7-18-8-11-21(12-9-18)28-27(30)26-16-20-5-3-4-6-24(20)35-26/h3-17H,1-2H3,(H,28,30)/b10-7+,14-13+

Standard InChI Key:  RKAQBIIZQYZUHC-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: 470.48

Molecular Weight (Monoisotopic): 470.1478

AlogP: 6.12

#Rotatable Bonds: 8

Polar Surface Area: 103.84

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: 5.33

CX LogD: 5.33

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.19

Np Likeness Score: -0.46

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