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

ID: ALA4476626

PubChem CID: 155538513

Max Phase: Preclinical

Molecular Formula: C26H35NO3S2

Molecular Weight: 473.70

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)NS(=O)(=O)c1cccs1

Standard InChI:  InChI=1S/C26H35NO3S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(28)27-32(29,30)26-23-21-24-31-26/h3-4,6-7,9-10,12-13,15-16,18-19,21,23-24H,2,5,8,11,14,17,20,22H2,1H3,(H,27,28)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-

Standard InChI Key:  NQYJWADTSVYGCJ-KUBAVDMBSA-N

Molfile:  

 
     RDKit          2D

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   27.6731   -4.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2645   -4.1479    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.8555   -4.8551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6966   -4.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4126   -3.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1244   -4.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8404   -3.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9807   -3.7393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6966   -4.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5488   -4.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5503   -4.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2629   -5.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2644   -6.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5533   -6.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5548   -7.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8479   -7.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1353   -7.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4242   -7.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7116   -7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7101   -6.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9975   -6.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2865   -6.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2880   -7.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5769   -7.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5752   -8.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2862   -9.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9989   -8.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5570   -3.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4760   -2.9266    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.6771   -2.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2700   -3.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8133   -4.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  4  9  2  0
  7 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 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
  8  2  1  0
  2 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 28  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4476626

   ---

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: 473.70

Molecular Weight (Monoisotopic): 473.2058

AlogP: 7.03

#Rotatable Bonds: 16

Polar Surface Area: 63.24

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.75

CX Basic pKa: ┄

CX LogP: 7.49

CX LogD: 6.62

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.26

Np Likeness Score: -0.19

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