2-(2',3'-Dimethoxyphenyl)-5-(2",3",4"-trimethoxyphenyl)oxazole

ID: ALA4877477

PubChem CID: 164627750

Max Phase: Preclinical

Molecular Formula: C20H21NO6

Molecular Weight: 371.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(-c2ncc(-c3ccc(OC)c(OC)c3OC)o2)c1OC

Standard InChI:  InChI=1S/C20H21NO6/c1-22-14-8-6-7-13(17(14)24-3)20-21-11-16(27-20)12-9-10-15(23-2)19(26-5)18(12)25-4/h6-11H,1-5H3

Standard InChI Key:  HPALFCWABGLJEJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   19.1668  -25.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7767  -26.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2126  -26.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0426  -26.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4289  -26.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2534  -26.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7594  -26.7957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5347  -26.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5061  -25.6892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7131  -25.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2185  -26.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1560  -27.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8389  -28.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5816  -27.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6370  -27.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.0076  -25.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7478  -25.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3833  -24.7460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2079  -24.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3773  -26.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0628  -27.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7325  -24.7969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1228  -24.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9522  -26.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5175  -25.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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  5  6  2  0
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  8  9  1  0
  9 10  2  0
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 17 18  1  0
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  1 20  1  0
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 16 22  1  0
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  2 24  1  0
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  3 26  1  0
 26 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4877477

   ---

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: 371.39

Molecular Weight (Monoisotopic): 371.1369

AlogP: 4.05

#Rotatable Bonds: 7

Polar Surface Area: 72.18

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.15

CX LogP: 2.72

CX LogD: 2.72

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.62

Np Likeness Score: -0.18

References

1. Narita K, Suganuma K, Murata T, Kondo R, Satoh H, Watanabe K, Sasaki K, Inoue N, Yoshimura Y..  (2021)  Synthesis and evaluation of trypanocidal activity of derivatives of naturally occurring 2,5-diphenyloxazoles.,  42  [PMID:34130218] [10.1016/j.bmc.2021.116253]

Source

Source(1):

• Scientific Literature