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

ID: ALA4578660

PubChem CID: 155564727

Max Phase: Preclinical

Molecular Formula: C29H37NO5S

Molecular Weight: 511.68

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)c1ccc(C(=O)O)cc1

Standard InChI:  InChI=1S/C29H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(31)30-36(34,35)27-24-22-26(23-25-27)29(32)33/h3-4,6-7,9-10,12-13,15-16,18-19,22-25H,2,5,8,11,14,17,20-21H2,1H3,(H,30,31)(H,32,33)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-

Standard InChI Key:  RTFPMGHJFABWCZ-KUBAVDMBSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4578660

   ---

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: 511.68

Molecular Weight (Monoisotopic): 511.2392

AlogP: 6.67

#Rotatable Bonds: 17

Polar Surface Area: 100.54

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.44

CX Basic pKa: ┄

CX LogP: 7.20

CX LogD: 2.90

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.23

Np Likeness Score: 0.20

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