[1-(4-Chloro-benzyl)-1H-pyridin-4-ylidene]-octyl-amine hydrochloride

ID: ALA554185

PubChem CID: 14576931

Max Phase: Preclinical

Molecular Formula: C20H28Cl2N2

Molecular Weight: 330.90

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCN=c1ccn(Cc2ccc(Cl)cc2)cc1.Cl

Standard InChI:  InChI=1S/C20H27ClN2.ClH/c1-2-3-4-5-6-7-14-22-20-12-15-23(16-13-20)17-18-8-10-19(21)11-9-18;/h8-13,15-16H,2-7,14,17H2,1H3;1H

Standard InChI Key:  BSTFJGRXPPKUAH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 24  0  0  0  0  0  0  0  0999 V2000
   10.2667   -5.1500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7750   -6.4667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0125   -5.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0125   -7.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875   -5.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875   -7.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4250   -6.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2500   -6.4667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500   -6.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5375   -5.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7125   -4.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917   -3.6167    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5375   -4.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -5.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7125   -5.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500   -5.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6625   -7.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4875   -7.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3750   -9.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9625   -8.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7250   -7.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1375   -8.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9000   -7.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000   -9.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  5  2  0
  4  6  2  0
  5  2  1  0
  6  2  1  0
  7  4  1  0
  8  7  2  0
  9  2  1  0
 10  9  1  0
 11 13  2  0
 12 11  1  0
 13 16  1  0
 14 15  2  0
 15 10  1  0
 16 10  2  0
 17  8  1  0
 18 17  1  0
 19 20  1  0
 20 22  1  0
 21 23  1  0
 22 21  1  0
 23 18  1  0
 24 19  1  0
  3  7  1  0
 14 11  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: 330.90

Molecular Weight (Monoisotopic): 330.1863

AlogP: 5.45

#Rotatable Bonds: 9

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: 9.89

CX LogP: 6.32

CX LogD: 3.88

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.54

Np Likeness Score: -0.64

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