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

ID: ALA4552427

PubChem CID: 155554713

Max Phase: Preclinical

Molecular Formula: C28H37NO3S

Molecular Weight: 467.68

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)c1ccccc1

Standard InChI:  InChI=1S/C28H37NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-28(30)29-33(31,32)27-24-21-20-22-25-27/h3-4,6-7,9-10,12-13,15-16,18-22,24-25H,2,5,8,11,14,17,23,26H2,1H3,(H,29,30)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-

Standard InChI Key:  KKKAJOUCVKHYEF-KUBAVDMBSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4552427

   ---

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: 467.68

Molecular Weight (Monoisotopic): 467.2494

AlogP: 6.97

#Rotatable Bonds: 16

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: 4.24

CX Basic pKa: ┄

CX LogP: 7.54

CX LogD: 6.60

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.27

Np Likeness Score: 0.14

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