N-Benzyl-2-(4-((E)-3,5-dimethoxy-2-((E)-2-nitrovinyl)styryl)phenoxy)acetamide

ID: ALA4861925

PubChem CID: 164619511

Max Phase: Preclinical

Molecular Formula: C27H26N2O6

Molecular Weight: 474.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C/c2ccc(OCC(=O)NCc3ccccc3)cc2)c(/C=C/[N+](=O)[O-])c(OC)c1

Standard InChI:  InChI=1S/C27H26N2O6/c1-33-24-16-22(25(14-15-29(31)32)26(17-24)34-2)11-8-20-9-12-23(13-10-20)35-19-27(30)28-18-21-6-4-3-5-7-21/h3-17H,18-19H2,1-2H3,(H,28,30)/b11-8+,15-14+

Standard InChI Key:  YETPQUQOYDYWKN-IIXCLMFLSA-N

Molfile:  

 
     RDKit          2D

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M  CHG  2  28   1  30  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4861925

   ---

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

Calculated Properties

Molecular Weight: 474.51

Molecular Weight (Monoisotopic): 474.1791

AlogP: 4.82

#Rotatable Bonds: 11

Polar Surface Area: 99.93

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.84

CX Basic pKa: ┄

CX LogP: 4.62

CX LogD: 4.62

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.24

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]

Source

Source(1):

• Scientific Literature