(4Z,7Z,10Z,13Z,16Z,19Z)-N-(tert-Butylsulfonyl)docosa-4,7,10,13,16,19-hexaenamide

ID: ALA4523010

PubChem CID: 155543797

Max Phase: Preclinical

Molecular Formula: C26H41NO3S

Molecular Weight: 447.69

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)C(C)(C)C

Standard InChI:  InChI=1S/C26H41NO3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(28)27-31(29,30)26(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22H,5,8,11,14,17,20,23-24H2,1-4H3,(H,27,28)/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-

Standard InChI Key:  GYKSCUNCDKWIQI-WSDBEMKQSA-N

Molfile:  

 
     RDKit          2D

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   25.3948  -14.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9904  -13.5043    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.5814  -14.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4143  -13.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1261  -13.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8338  -13.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5456  -13.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7024  -13.0998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.4143  -14.3339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2541  -13.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2556  -14.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9641  -14.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9656  -15.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2586  -15.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2601  -16.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5531  -17.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8447  -16.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1377  -17.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4293  -16.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4278  -15.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7193  -15.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0124  -15.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0139  -16.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3069  -17.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3052  -18.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0121  -18.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7207  -18.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2870  -13.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5789  -13.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2879  -12.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5747  -12.6871    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
 28 30  1  0
 28 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4523010

   ---

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: 447.69

Molecular Weight (Monoisotopic): 447.2807

AlogP: 6.71

#Rotatable Bonds: 15

Polar Surface Area: 63.24

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.00

CX Basic pKa: ┄

CX LogP: 6.94

CX LogD: 6.00

Aromatic Rings: ┄

Heavy Atoms: 31

QED Weighted: 0.28

Np Likeness Score: 0.50

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