(4Z,7Z,10Z,13Z,16Z,19Z)-1-Morpholinodocosa-4,7,10,13,16,19-hexaen-1-one

ID: ALA4553833

PubChem CID: 90071172

Max Phase: Preclinical

Molecular Formula: C26H39NO2

Molecular Weight: 397.60

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)N1CCOCC1

Standard InChI:  InChI=1S/C26H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(28)27-22-24-29-25-23-27/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-25H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-

Standard InChI Key:  FIZCRZWPIOKTER-KUBAVDMBSA-N

Molfile:  

 
     RDKit          2D

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    5.7925   -2.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5002   -3.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2120   -2.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3688   -2.8106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0806   -4.0447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9205   -3.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9220   -4.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6304   -4.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6319   -5.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9250   -5.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9265   -6.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2195   -6.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5110   -6.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8041   -6.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0956   -6.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0941   -5.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6802   -6.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9733   -6.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9716   -7.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6785   -8.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3870   -7.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3701   -1.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624   -1.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9466   -1.9808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9431   -2.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554   -3.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  5  1  0
  1  6  2  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
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 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
  5 25  1  0
  5 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4553833

   (4Z,7Z,10Z,13Z,16Z,19Z)-1-morpholin-4-yldocosa-4,7,10,13,16,19-hexaen-1-one

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: 397.60

Molecular Weight (Monoisotopic): 397.2981

AlogP: 6.32

#Rotatable Bonds: 14

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: 6.17

CX LogD: 6.17

Aromatic Rings: ┄

Heavy Atoms: 29

QED Weighted: 0.32

Np Likeness Score: 0.10

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