Methyl 2-((4Z,7Z,10Z,13Z,16Z,19Z)-Docosa-4,7,10,13,16,19-hexaenamido)acetate

ID: ALA4589046

PubChem CID: 86696158

Max Phase: Preclinical

Molecular Formula: C25H37NO3

Molecular Weight: 399.58

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)NCC(=O)OC

Standard InChI:  InChI=1S/C25H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(27)26-23-25(28)29-2/h4-5,7-8,10-11,13-14,16-17,19-20H,3,6,9,12,15,18,21-23H2,1-2H3,(H,26,27)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-

Standard InChI Key:  VTTGQZNTDJQOSC-JDPCYWKWSA-N

Molfile:  

 
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   33.7236   -8.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4305   -8.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1390   -8.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4123   -3.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7053   -3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9969   -3.8344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7068   -2.6099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2899   -3.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4589046

   methyl 2-((4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenamido)acetate

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: 399.58

Molecular Weight (Monoisotopic): 399.2773

AlogP: 5.75

#Rotatable Bonds: 16

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.92

CX Basic pKa: ┄

CX LogP: 5.79

CX LogD: 5.79

Aromatic Rings: ┄

Heavy Atoms: 29

QED Weighted: 0.27

Np Likeness Score: 0.42

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