1-(Pyridin-2-yl)nonadecan-2-ol

ID: ALA4791129

PubChem CID: 162670943

Max Phase: Preclinical

Molecular Formula: C24H43NO

Molecular Weight: 361.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCCC(O)Cc1ccccn1

Standard InChI:  InChI=1S/C24H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24(26)22-23-19-17-18-21-25-23/h17-19,21,24,26H,2-16,20,22H2,1H3

Standard InChI Key:  XAQFSSZZWQCALZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 26 26  0  0  0  0  0  0  0  0999 V2000
   19.8883   -2.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1738   -2.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1738   -3.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4593   -3.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7449   -3.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0304   -3.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3159   -3.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6014   -3.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8870   -3.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1725   -3.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4580   -3.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7436   -3.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0291   -3.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3146   -3.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6002   -3.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8857   -3.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1712   -3.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4567   -3.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7423   -3.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4593   -2.1082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6027   -2.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3172   -2.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0317   -2.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0317   -3.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3172   -3.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6027   -3.3457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  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
  2 20  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 21 26  2  0
  1 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4791129

   ---

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: 361.61

Molecular Weight (Monoisotopic): 361.3345

AlogP: 7.25

#Rotatable Bonds: 18

Polar Surface Area: 33.12

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.23

CX LogP: 7.91

CX LogD: 7.91

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.28

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