(E)-1-(4-((1-benzyl-1H-1,2,3-triazol-4-yl)methoxy)phenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

ID: ALA4521823

PubChem CID: 155542825

Max Phase: Preclinical

Molecular Formula: C28H27N3O5

Molecular Weight: 485.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C/C(=O)c2ccc(OCc3cn(Cc4ccccc4)nn3)cc2)c(OC)c1OC

Standard InChI:  InChI=1S/C28H27N3O5/c1-33-26-16-12-22(27(34-2)28(26)35-3)11-15-25(32)21-9-13-24(14-10-21)36-19-23-18-31(30-29-23)17-20-7-5-4-6-8-20/h4-16,18H,17,19H2,1-3H3/b15-11+

Standard InChI Key:  FXFVZNCZUUDSED-RVDMUPIBSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4521823

   ---

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: 485.54

Molecular Weight (Monoisotopic): 485.1951

AlogP: 4.83

#Rotatable Bonds: 11

Polar Surface Area: 84.70

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.84

CX LogD: 4.84

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.22

Np Likeness Score: -0.86

References

1.  (2016)  7  (8): [10.1039/C6MD00169F]

Source

Source(1):

• Scientific Literature