(2-Ethyl-hexyl)-[1-(2-ethyl-hexyl)-1H-pyridin-4-ylidene]-amine hydrobromide

ID: ALA542137

PubChem CID: 14198658

Max Phase: Preclinical

Molecular Formula: C21H39BrN2

Molecular Weight: 318.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Br.CCCCC(CC)CN=c1ccn(CC(CC)CCCC)cc1

Standard InChI:  InChI=1S/C21H38N2.BrH/c1-5-9-11-19(7-3)17-22-21-13-15-23(16-14-21)18-20(8-4)12-10-6-2;/h13-16,19-20H,5-12,17-18H2,1-4H3;1H

Standard InChI Key:  KSSOBEJPXVGRLP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 23  0  0  0  0  0  0  0  0999 V2000
    7.6894   -1.8857    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956   -3.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2060    2.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0990    0.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8003    1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2952   -4.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2472    3.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1877   -7.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1394    1.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  5  1  0
  4  5  1  0
  2  6  1  0
  3  6  2  0
  2  7  1  0
  4  7  2  0
  5  8  2  0
  2  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 11 13  1  0
 12 14  1  0
 11 15  1  0
 12 16  1  0
 16 19  1  0
 18 19  1  0
 15 20  1  0
 17 20  1  0
 13 21  1  0
 14 22  1  0
 17 23  1  0
 18 24  1  0
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 318.55

Molecular Weight (Monoisotopic): 318.3035

AlogP: 5.82

#Rotatable Bonds: 12

Polar Surface Area: 17.29

Molecular Species: BASE

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.52

CX LogP: 6.94

CX LogD: 4.00

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.46

Np Likeness Score: -0.05

References

1. Wentland MP, Bailey DM, Powles RG, Slee AM, Sedlock DM..  (1988)  The in vitro dental plaque inhibitory properties of a series of N-[1-alkyl-4(1H)-pyridinylidene]alkylamines.,  31  (10): [PMID:3172139] [10.1021/jm00118a030]

Source

Source(1):

• Scientific Literature