1-(phenyl)methyl-3-phenylpyridinium

ID: ALA1625192

PubChem CID: 4061517

Max Phase: Preclinical

Molecular Formula: C18H16N+

Molecular Weight: 246.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(C[n+]2cccc(-c3ccccc3)c2)cc1

Standard InChI:  InChI=1S/C18H16N/c1-3-8-16(9-4-1)14-19-13-7-12-18(15-19)17-10-5-2-6-11-17/h1-13,15H,14H2/q+1

Standard InChI Key:  VRBJMGMJPXCJSU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.8359    0.3474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -1.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -1.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    1.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    1.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -0.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -2.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    2.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    1.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938   -1.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -2.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938   -2.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    2.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793    1.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793    2.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0
  1  6  1  0
  1  7  2  0
  2  3  1  0
  2  4  2  0
  2  5  1  0
  3 10  2  0
  3 11  1  0
  5  9  2  0
  6  8  1  0
  7  9  1  0
  8 12  2  0
  8 13  1  0
 10 14  1  0
 11 15  2  0
 12 17  1  0
 13 18  2  0
 14 16  2  0
 15 16  1  0
 17 19  2  0
 18 19  1  0
M  CHG  1   1   1
M  END

Alternative Forms

1. Alternative Forms:

   

   ALA1625192

   CID 15944981

2. Parent:

   

   ALA1625192

   1-Benzyl-3-phenylpyridinium

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: 246.33

Molecular Weight (Monoisotopic): 246.1277

AlogP: 3.69

#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: 0.18

CX LogD: 0.18

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.62

Np Likeness Score: -0.30

References

1. Bednarczyk D, Ekins S, Wikel JH, Wright SH..  (2003)  Influence of molecular structure on substrate binding to the human organic cation transporter, hOCT1.,  63  (1): [PMID:12606755] [10.1124/mol.63.3.489]

Source

Source(1):

• TP-search Transporter Database