1-Methyl-4-phenyl-pyridinium methyl sulphate

ID: ALA105891

PubChem CID: 13359064

Max Phase: Preclinical

Molecular Formula: C13H15NO4S

Molecular Weight: 170.24

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C12H12N.CH4O4S/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11;1-5-6(2,3)4/h2-10H,1H3;1H3,(H,2,3,4)/q+1;/p-1

Standard InChI Key:  CMXRIFNCOUOTFV-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.2500   -6.7917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542   -5.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7292   -6.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7667   -6.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7750   -5.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7292   -5.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542   -4.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2417   -7.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375   -4.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7750   -4.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7750   -4.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375   -4.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542   -3.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2875   -4.9292    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8875   -4.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2875   -5.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2875   -4.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6875   -4.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3875   -5.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  2  0
  3  1  1  0
  4  1  2  0
  5  4  1  0
  6  3  2  0
  7  2  1  0
  8  1  1  0
  9  7  1  0
 10  7  2  0
 11 10  1  0
 12  9  2  0
 13 11  2  0
  2  6  1  0
 13 12  1  0
 15 14  1  0
 16 14  2  0
 17 14  2  0
 18 14  1  0
 19 18  1  0
M  CHG  2   1   1  15  -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: 170.24

Molecular Weight (Monoisotopic): 170.0964

AlogP: 2.18

#Rotatable Bonds: 1

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: -1.54

CX LogD: -1.54

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.58

Np Likeness Score: -0.19

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