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

ID: ALA544048

PubChem CID: 14198656

Max Phase: Preclinical

Molecular Formula: C21H39BrN2

Molecular Weight: 318.55

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H38N2.BrH/c1-4-7-9-10-11-12-16-22-21-14-17-23(18-15-21)19-20(6-3)13-8-5-2;/h14-15,17-18,20H,4-13,16,19H2,1-3H3;1H

Standard InChI Key:  VFXOVLLIIVQXDI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 23  0  0  0  0  0  0  0  0999 V2000
    7.6894   -3.0059    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
    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
   -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
    1.2956   -3.7547    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
    3.8933   -3.7570    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
  -11.6990    0.7318    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
  -10.4003    1.4841    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
   -7.8003    1.4887    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
    1.2952   -4.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7394    1.3297    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
  2  5  1  0
  3  5  2  0
  2  6  1  0
  4  6  2  0
  3  7  1  0
  4  7  1  0
  7  8  2  0
  2  9  1  0
  8 10  1  0
  9 11  1  0
 11 12  1  0
 10 13  1  0
 11 14  1  0
 14 17  1  0
 15 17  1  0
 16 18  1  0
 13 19  1  0
 19 20  1  0
 18 21  1  0
 20 21  1  0
 12 22  1  0
 16 23  1  0
 15 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: 5.97

#Rotatable Bonds: 13

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: 10.61

CX LogP: 7.02

CX LogD: 4.02

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.40

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