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

ID: ALA4589435

PubChem CID: 155567825

Max Phase: Preclinical

Molecular Formula: C30H39NO5S

Molecular Weight: 525.71

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)c1ccc(C(=O)OC)cc1

Standard InChI:  InChI=1S/C30H39NO5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(32)31-37(34,35)28-25-23-27(24-26-28)30(33)36-2/h4-5,7-8,10-11,13-14,16-17,19-20,23-26H,3,6,9,12,15,18,21-22H2,1-2H3,(H,31,32)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-

Standard InChI Key:  CPQZSMQVEOZFFI-JDPCYWKWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4589435

   ---

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: 525.71

Molecular Weight (Monoisotopic): 525.2549

AlogP: 6.76

#Rotatable Bonds: 17

Polar Surface Area: 89.54

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.23

CX Basic pKa: ┄

CX LogP: 7.55

CX LogD: 6.61

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.18

Np Likeness Score: 0.13

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