Standard InChI: InChI=1S/C23H20N2O6/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/h3-15H,1-2H3,(H,24,26)/b8-5+,12-11+
Standard InChI Key: HOPNWVAJWVCASY-CQYWEGEGSA-N
Associated Targets(Human)
L02 4864 Activities
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NACHT, LRR and PYD domains-containing protein 3 908 Activities
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Associated Targets(non-human)
NLR family CARD domain-containing protein 4 37 Activities
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NACHT, LRR and PYD domains-containing protein 3 641 Activities
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Mus musculus 284745 Activities
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Interferon-inducible protein AIM2 37 Activities
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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
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Properties
Molecular Weight: 420.42
Molecular Weight (Monoisotopic): 420.1321
AlogP: 4.97
#Rotatable Bonds: 8
Polar Surface Area: 103.84
Molecular Species: NEUTRAL
HBA: 6
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 8
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa:
CX LogP: 4.31
CX LogD: 4.31
Aromatic Rings: 3
Heavy Atoms: 31
QED Weighted: 0.31
Np Likeness Score: -0.61
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]
