(4Z,7Z,10Z,13Z,16Z,19Z)-N-(2-Methoxyethyl)docosa-4,7,10,13,16,19-hexaenamide

ID: ALA4588377

PubChem CID: 90071169

Max Phase: Preclinical

Molecular Formula: C25H39NO2

Molecular Weight: 385.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCOC

Standard InChI:  InChI=1S/C25H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(27)26-23-24-28-2/h4-5,7-8,10-11,13-14,16-17,19-20H,3,6,9,12,15,18,21-24H2,1-2H3,(H,26,27)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-

Standard InChI Key:  GPZTUCQWCOVCIM-JDPCYWKWSA-N

Molfile:  

 
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   17.4745  -14.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1863  -13.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3431  -13.6322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0549  -14.8663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8963  -14.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6047  -15.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9008  -17.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1938  -17.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4853  -17.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7784  -17.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0699  -17.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6530  -16.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6545  -17.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9476  -17.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9491  -18.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6575  -18.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3645  -18.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6346  -14.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9277  -13.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2192  -14.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5123  -13.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  5 25  1  0
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 27 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4588377

   (4Z,7Z,10Z,13Z,16Z,19Z)-N-(2-methoxyethyl)docosa-4,7,10,13,16,19-hexaenamide

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: 385.59

Molecular Weight (Monoisotopic): 385.2981

AlogP: 6.23

#Rotatable Bonds: 17

Polar Surface Area: 38.33

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.12

CX LogD: 6.12

Aromatic Rings: ┄

Heavy Atoms: 28

QED Weighted: 0.24

Np Likeness Score: 0.27

References

1. Kim IH, Kanayama Y, Nishiwaki H, Sugahara T, Nishi K..  (2019)  Structure-Activity Relationships of Fish Oil Derivatives with Antiallergic Activity in Vitro and in Vivo.,  62  (21): [PMID:31618024] [10.1021/acs.jmedchem.9b00994]

Source

Source(1):

• Scientific Literature