1,5-Dimethoxy-2-((E)-2-nitrovinyl)-3-((E)-4-((4-(trifluoromethyl)benzyl)oxy)styryl)benzene

ID: ALA4860676

PubChem CID: 164614727

Max Phase: Preclinical

Molecular Formula: C26H22F3NO5

Molecular Weight: 485.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C/c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)c(/C=C/[N+](=O)[O-])c(OC)c1

Standard InChI:  InChI=1S/C26H22F3NO5/c1-33-23-15-20(24(13-14-30(31)32)25(16-23)34-2)8-3-18-6-11-22(12-7-18)35-17-19-4-9-21(10-5-19)26(27,28)29/h3-16H,17H2,1-2H3/b8-3+,14-13+

Standard InChI Key:  LVURWJULIHEJAM-LTLKQSLSSA-N

Molfile:  

 
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   20.7915  -14.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  33   1  35  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4860676

   ---

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: 485.46

Molecular Weight (Monoisotopic): 485.1450

AlogP: 6.72

#Rotatable Bonds: 9

Polar Surface Area: 70.83

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.61

CX LogD: 6.61

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.19

Np Likeness Score: -0.28

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