(4Z,7Z,10Z,13Z,16Z,19Z)-N-((Tetrahydro-2H-pyran-4-yl)methyl)-docosa-4,7,10,13,16,19-hexaenamide

ID: ALA4571866

PubChem CID: 155562433

Max Phase: Preclinical

Molecular Formula: C28H43NO2

Molecular Weight: 425.66

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)NCC1CCOCC1

Standard InChI:  InChI=1S/C28H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(30)29-26-27-22-24-31-25-23-27/h3-4,6-7,9-10,12-13,15-16,18-19,27H,2,5,8,11,14,17,20-26H2,1H3,(H,29,30)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-

Standard InChI Key:  MOCYBHMFZCYZMJ-KUBAVDMBSA-N

Molfile:  

 
     RDKit          2D

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   28.3021   -3.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4589   -3.2605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1708   -4.4946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0106   -3.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0121   -4.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.0166   -6.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.6012   -6.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8942   -7.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1858   -6.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1843   -6.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4758   -5.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7689   -6.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7704   -6.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0634   -7.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0617   -8.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7686   -8.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4772   -8.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7505   -3.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0435   -3.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0496   -2.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3467   -2.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6359   -2.4310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6324   -3.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3398   -3.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  3  4  1  0
  1  5  1  0
  1  6  2  0
  4  7  2  0
  7  8  1  0
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  9 10  2  0
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 14 15  1  0
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 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
 25 26  1  0
 26 27  1  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4571866

   ---

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: 425.66

Molecular Weight (Monoisotopic): 425.3294

AlogP: 7.01

#Rotatable Bonds: 16

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: 6.59

CX LogD: 6.59

Aromatic Rings: ┄

Heavy Atoms: 31

QED Weighted: 0.27

Np Likeness Score: 0.30

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