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

ID: ALA4591384

PubChem CID: 155568637

Max Phase: Preclinical

Molecular Formula: C26H41NO3

Molecular Weight: 415.62

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(CCO)CCO

Standard InChI:  InChI=1S/C26H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(30)27(22-24-28)23-25-29/h3-4,6-7,9-10,12-13,15-16,18-19,28-29H,2,5,8,11,14,17,20-25H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-

Standard InChI Key:  KQDNFAKMGYTXPE-KUBAVDMBSA-N

Molfile:  

 
     RDKit          2D

 30 29  0  0  0  0  0  0  0  0999 V2000
    6.2362   -4.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9481   -3.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6558   -4.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3676   -3.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5244   -3.7558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2362   -4.9898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0761   -4.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0776   -4.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7860   -5.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7875   -6.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0806   -6.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0821   -7.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3751   -7.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6667   -7.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9597   -7.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2513   -7.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498   -6.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413   -6.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8343   -6.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358   -7.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1289   -7.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -4.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1090   -3.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4005   -4.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272   -8.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8341   -9.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -8.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5259   -2.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2344   -2.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2359   -1.7141    0.0000 O   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
 11 12  1  0
 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 25  2  0
  5 22  1  0
 22 23  1  0
 23 24  1  0
 25 26  1  0
 26 27  1  0
  5 28  1  0
 28 29  1  0
 29 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4591384

   ---

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: 415.62

Molecular Weight (Monoisotopic): 415.3086

AlogP: 5.28

#Rotatable Bonds: 18

Polar Surface Area: 60.77

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.01

CX LogD: 5.01

Aromatic Rings: ┄

Heavy Atoms: 30

QED Weighted: 0.30

Np Likeness Score: 0.35

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