(E)-(4-(3,5-Dimethoxy-4-vinylstyryl)phenyl)(4-(4-(trifluoromethyl)benzyl)piperazin-1-yl)methanone

ID: ALA4514442

Chembl Id: CHEMBL4514442

PubChem CID: 155539233

Max Phase: Preclinical

Molecular Formula: C31H31F3N2O3

Molecular Weight: 536.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=Cc1c(OC)cc(/C=C/c2ccc(C(=O)N3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)cc2)cc1OC

Standard InChI:  InChI=1S/C31H31F3N2O3/c1-4-27-28(38-2)19-24(20-29(27)39-3)6-5-22-7-11-25(12-8-22)30(37)36-17-15-35(16-18-36)21-23-9-13-26(14-10-23)31(32,33)34/h4-14,19-20H,1,15-18,21H2,2-3H3/b6-5+

Standard InChI Key:  GEQZPMVCEXVJKR-AATRIKPKSA-N

Alternative Forms

1. Parent:

   

   ALA4514442

   ---

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: 536.59

Molecular Weight (Monoisotopic): 536.2287

AlogP: 6.49

#Rotatable Bonds: 8

Polar Surface Area: 42.01

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 6.54

CX LogP: 6.48

CX LogD: 6.43

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.31

Np Likeness Score: -0.73

References

1. Harmalkar DS, Lee SJ, Lu Q, Kim MI, Park J, Lee H, Park M, Lee A, Lee C, Lee K..  (2019)  Identification of novel non-nucleoside vinyl-stilbene analogs as potent norovirus replication inhibitors with a potential host-targeting mechanism.,  184  [PMID:31604163] [10.1016/j.ejmech.2019.111733]

Source

Source(1):

• Scientific Literature