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

ID: ALA4513379

PubChem CID: 155538848

Max Phase: Preclinical

Molecular Formula: C26H41NO2

Molecular Weight: 399.62

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)N(C)CCOC

Standard InChI:  InChI=1S/C26H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27(2)24-25-29-3/h5-6,8-9,11-12,14-15,17-18,20-21H,4,7,10,13,16,19,22-25H2,1-3H3/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-

Standard InChI Key:  XIOPTEYUXTXHIA-YNUSHXQLSA-N

Molfile:  

 
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   28.2589  -14.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9707  -13.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1275  -13.6364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.8394  -14.8704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   28.2698  -17.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5628  -17.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8544  -17.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.4390  -17.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7320  -17.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7335  -18.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4420  -18.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1489  -18.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4191  -14.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7121  -13.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0037  -14.0411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2967  -13.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1290  -12.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4513379

   ---

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: 399.62

Molecular Weight (Monoisotopic): 399.3137

AlogP: 6.57

#Rotatable Bonds: 17

Polar Surface Area: 29.54

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.35

CX LogD: 6.35

Aromatic Rings: ┄

Heavy Atoms: 29

QED Weighted: 0.26

Np Likeness Score: 0.14

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