Standard InChI: InChI=1S/C22H22N2O5/c1-28-19-13-17(20(11-12-24(26)27)21(14-19)29-2)6-3-15-4-9-18(10-5-15)23-22(25)16-7-8-16/h3-6,9-14,16H,7-8H2,1-2H3,(H,23,25)/b6-3+,12-11+
Standard InChI Key: RGZUNRLNIINAOD-NMHALSJOSA-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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Interferon-inducible protein AIM2 37 Activities
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Mus musculus 284745 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type: Unknown
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 394.43
Molecular Weight (Monoisotopic): 394.1529
AlogP: 4.47
#Rotatable Bonds: 8
Polar Surface Area: 90.70
Molecular Species: NEUTRAL
HBA: 5
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 7
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa:
CX LogP: 4.18
CX LogD: 4.18
Aromatic Rings: 2
Heavy Atoms: 29
QED Weighted: 0.41
Np Likeness Score: -0.48
References
1.Chen LZ, Zhang XX, Liu MM, Wu J, Ma D, Diao LZ, Li Q, Huang YS, Zhang R, Ruan BF, Liu XH.. (2021) Discovery of Novel Pterostilbene-Based Derivatives as Potent and Orally Active NLRP3 Inflammasome Inhibitors with Inflammatory Activity for Colitis., 64 (18.0):[PMID:34506712][10.1021/acs.jmedchem.1c01007]
2.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]
