1-Allyl-4-phenyl-pyridinium bromide

ID: ALA106131

PubChem CID: 12223229

Max Phase: Preclinical

Molecular Formula: C14H14BrN

Molecular Weight: 196.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CC[n+]1ccc(-c2ccccc2)cc1.[Br-]

Standard InChI:  InChI=1S/C14H14N.BrH/c1-2-10-15-11-8-14(9-12-15)13-6-4-3-5-7-13;/h2-9,11-12H,1,10H2;1H/q+1;/p-1

Standard InChI Key:  SHYXJEHWIWLATQ-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.9542   -2.3292    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6542   -3.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625   -2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417   -3.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1792   -3.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417   -2.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1792   -2.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0750   -4.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625   -1.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500   -4.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1792   -1.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417   -1.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1792   -0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417   -0.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625   -0.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  7  2  0
  4  2  1  0
  5  2  2  0
  6  4  2  0
  7  5  1  0
  8 11  1  0
  9  3  1  0
 10  8  2  0
 11  2  1  0
 12  9  2  0
 13  9  1  0
 14 12  1  0
 15 13  2  0
 16 15  1  0
  6  3  1  0
 14 16  2  0
M  CHG  2   1  -1   2   1
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: 196.27

Molecular Weight (Monoisotopic): 196.1121

AlogP: 2.83

#Rotatable Bonds: 3

Polar Surface Area: 3.88

Molecular Species: NEUTRAL

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -0.81

CX LogD: -0.81

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.52

Np Likeness Score: -0.13

References

1. Gessner W, Brossi A, Shen R, Abell CW..  (1985)  Synthesis and dihydropteridine reductase inhibitory effects of potential metabolites of the neurotoxin 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine.,  28  (3): [PMID:3871859] [10.1021/jm00381a009]

Source

Source(1):

• Scientific Literature