(E)-1-(3,4-Dimethoxyphenyl)-3-(3-methoxy-4-((3-methylbut-2-en-1-yl)oxy)phenyl)prop-2-en-1-one

ID: ALA4573885

PubChem CID: 102113025

Max Phase: Preclinical

Molecular Formula: C23H26O5

Molecular Weight: 382.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)/C=C/c2ccc(OCC=C(C)C)c(OC)c2)cc1OC

Standard InChI:  InChI=1S/C23H26O5/c1-16(2)12-13-28-21-10-7-17(14-22(21)26-4)6-9-19(24)18-8-11-20(25-3)23(15-18)27-5/h6-12,14-15H,13H2,1-5H3/b9-6+

Standard InChI Key:  GZURDXPCTKJZNV-RMKNXTFCSA-N

Molfile:  

 
     RDKit          2D

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   34.2924  -14.3026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5850  -13.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2938  -12.6666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   41.3607  -12.6362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.0713  -13.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4573885

   (2e)-1-(3,4-Dimethoxyphenyl)-3-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}prop-2-en-1-one

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: 382.46

Molecular Weight (Monoisotopic): 382.1780

AlogP: 4.95

#Rotatable Bonds: 9

Polar Surface Area: 53.99

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.62

CX LogD: 4.62

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.35

Np Likeness Score: 0.36

References

1. Espinoza-Hicks JC, Chacón-Vargas KF, Hernández-Rivera JL, Nogueda-Torres B, Tamariz J, Sánchez-Torres LE, Camacho-Dávila A..  (2019)  Novel prenyloxy chalcones as potential leishmanicidal and trypanocidal agents: Design, synthesis and evaluation.,  167  [PMID:30784876] [10.1016/j.ejmech.2019.02.028]

Source

Source(1):

• Scientific Literature