ID: ALA5198785

Max Phase: Preclinical

Molecular Formula: C29H24N2O5

Molecular Weight: 480.52

Associated Items:

Representations

Canonical SMILES:  COc1cc(/C=C/c2ccc(NC(=O)c3cccc4ccccc34)cc2)c(/C=C/[N+](=O)[O-])c(OC)c1

Standard InChI:  InChI=1S/C29H24N2O5/c1-35-24-18-22(26(16-17-31(33)34)28(19-24)36-2)13-10-20-11-14-23(15-12-20)30-29(32)27-9-5-7-21-6-3-4-8-25(21)27/h3-19H,1-2H3,(H,30,32)/b13-10+,17-16+

Standard InChI Key:  MLSCAKAJQCLPAV-VTRAWOOYSA-N

Associated Targets(Human)

L02 4864 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

NACHT, LRR and PYD domains-containing protein 3 641 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 480.52Molecular Weight (Monoisotopic): 480.1685AlogP: 6.53#Rotatable Bonds: 8
Polar Surface Area: 90.70Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 6.24CX LogD: 6.24
Aromatic Rings: 4Heavy Atoms: 36QED Weighted: 0.18Np Likeness Score: -0.45

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