5-Allyl-1-(4-allyl-2-methoxyphenoxy)-2-butoxy-3-methoxybenzene

ID: ALA4527823

PubChem CID: 155544584

Max Phase: Preclinical

Molecular Formula: C24H30O4

Molecular Weight: 382.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CCc1ccc(Oc2cc(CC=C)cc(OC)c2OCCCC)c(OC)c1

Standard InChI:  InChI=1S/C24H30O4/c1-6-9-14-27-24-22(26-5)16-19(11-8-3)17-23(24)28-20-13-12-18(10-7-2)15-21(20)25-4/h7-8,12-13,15-17H,2-3,6,9-11,14H2,1,4-5H3

Standard InChI Key:  MGEVYXUYSNLFOQ-UHFFFAOYSA-N

Molfile:  

 
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   15.8357  -13.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8329  -13.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1242  -12.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5390  -12.6560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9489  -12.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9415  -11.8306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6456  -11.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1218  -11.8448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7113  -12.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4180  -15.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7104  -15.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3733  -14.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3775  -15.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6719  -15.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8283  -11.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8258  -10.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5323  -10.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5299   -9.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4527823

   ---

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: 382.50

Molecular Weight (Monoisotopic): 382.2144

AlogP: 6.13

#Rotatable Bonds: 12

Polar Surface Area: 36.92

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.52

CX LogD: 6.52

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.33

Np Likeness Score: 0.30

References

1. Ferreira DD, Sousa FS, Costa-Silva TA, Reimão JQ, Torrecilhas AC, Johns DM, Sear CE, Honorio KM, Lago JHG, Anderson EA, Tempone AG, Tempone AG..  (2019)  Dehydrodieugenol B derivatives as antiparasitic agents: Synthesis and biological activity against Trypanosoma cruzi.,  176  [PMID:31103897] [10.1016/j.ejmech.2019.05.001]

2. de Sousa FS,Baldim JL,Azevedo RA,Figueiredo CR,Pieper P,Sear CE,Anderson EA,Lago JHG.  (2020)  Structure-activity relationship study of cytotoxic neolignan derivatives using multivariate analysis and computation-aided drug design.,  30  (16): [PMID:32631547] [10.1016/j.bmcl.2020.127349]

Source

Source(1):

• Scientific Literature