methyl 2',6'-dimethoxy-4-(3-(2-methoxyethoxy)-3-oxopropoxy)biphenyl-3-carboxylate

ID: ALA4514433

PubChem CID: 155539227

Max Phase: Preclinical

Molecular Formula: C22H26O8

Molecular Weight: 418.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCOC(=O)CCOc1ccc(-c2c(OC)cccc2OC)cc1C(=O)OC

Standard InChI:  InChI=1S/C22H26O8/c1-25-12-13-30-20(23)10-11-29-17-9-8-15(14-16(17)22(24)28-4)21-18(26-2)6-5-7-19(21)27-3/h5-9,14H,10-13H2,1-4H3

Standard InChI Key:  ZQSJRSZIQBGPDV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    3.7075   -6.8770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8484   -7.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7031   -8.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9838   -9.3674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2644  -10.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5639   -4.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5636   -3.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8482   -3.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1318   -3.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1356   -4.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2783   -4.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9928   -4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4226   -4.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255   -5.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 21  1  0
  9 21  1  0
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 26 29  1  0
 29 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4514433

   ---

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: 418.44

Molecular Weight (Monoisotopic): 418.1628

AlogP: 3.12

#Rotatable Bonds: 11

Polar Surface Area: 89.52

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.96

CX LogD: 2.96

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.41

Np Likeness Score: -0.41

References

1. Staveness D, Abdelnabi R, Near KE, Nakagawa Y, Neyts J, Delang L, Leyssen P, Wender PA..  (2016)  Inhibition of Chikungunya Virus-Induced Cell Death by Salicylate-Derived Bryostatin Analogues Provides Additional Evidence for a PKC-Independent Pathway.,  79  (4): [PMID:26900711] [10.1021/acs.jnatprod.5b01017]

Source

Source(1):

• Scientific Literature