4-(3,4-Dimethoxy-phenyl)-pyridine

ID: ALA110142

PubChem CID: 612061

Max Phase: Preclinical

Molecular Formula: C13H13NO2

Molecular Weight: 215.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2ccncc2)cc1OC

Standard InChI:  InChI=1S/C13H13NO2/c1-15-12-4-3-11(9-13(12)16-2)10-5-7-14-8-6-10/h3-9H,1-2H3

Standard InChI Key:  VQSAZLNDWODBDE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.9538    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -2.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0
  1 15  1  0
  2  6  1  0
  2 16  1  0
  3 13  2  0
  3 14  1  0
  4  7  1  0
  4  8  1  0
  4  9  2  0
  5  6  1  0
  5  8  2  0
  6 10  2  0
  7 11  2  0
  7 12  1  0
  9 10  1  0
 11 13  1  0
 12 14  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA110142

   4-(3,4-Dimethoxyphenyl)pyridine

2. Alternative Forms:

   

   ALA110142

   4-(3,4-Dimethoxyphenyl)pyridine hydrobromide

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: 215.25

Molecular Weight (Monoisotopic): 215.0946

AlogP: 2.77

#Rotatable Bonds: 3

Polar Surface Area: 31.35

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.10

CX LogP: 2.09

CX LogD: 2.09

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.79

Np Likeness Score: -0.40

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