2-(2-methoxyhenicosyl)pyridine

ID: ALA4789801

PubChem CID: 162669717

Max Phase: Preclinical

Molecular Formula: C27H49NO

Molecular Weight: 403.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCCCCC(Cc1ccccn1)OC

Standard InChI:  InChI=1S/C27H49NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27(29-2)25-26-22-20-21-24-28-26/h20-22,24,27H,3-19,23,25H2,1-2H3

Standard InChI Key:  MOFARMJVPKYPEN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    7.6073   -2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6073   -1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8928   -1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1783   -1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1783   -2.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8928   -3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6073   -4.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6073   -5.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3217   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0362   -5.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7507   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4652   -5.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1796   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8941   -5.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6086   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3230   -5.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0375   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7520   -5.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4665   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1809   -5.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8954   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6099   -5.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3243   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0388   -5.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7533   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4678   -5.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3217   -3.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0362   -4.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 28 29  1  0
  8 28  1  0
  1  7  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4789801

   ---

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: 403.70

Molecular Weight (Monoisotopic): 403.3814

AlogP: 8.68

#Rotatable Bonds: 21

Polar Surface Area: 22.12

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.22

CX LogP: 9.45

CX LogD: 9.44

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.19

Np Likeness Score: -0.01

References

1. Kouba S,Braire J,Félix R,Chantôme A,Jaffrès PA,Lebreton J,Dubreuil D,Pipelier M,Zhang X,Trebak M,Vandier C,Mathé-Allainmat M,Potier-Cartereau M.  (2020)  Lipidic synthetic alkaloids as SK3 channel modulators. Synthesis and biological evaluation of 2-substituted tetrahydropyridine derivatives with potential anti-metastatic activity.,  186  [PMID:31753515] [10.1016/j.ejmech.2019.111854]

Source

Source(1):

• Scientific Literature