3-(4-Methyl-imidazol-1-yl)-pyridine

ID: ALA178781

PubChem CID: 44388612

Max Phase: Preclinical

Molecular Formula: C9H9N3

Molecular Weight: 159.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cn(-c2cccnc2)cn1

Standard InChI:  InChI=1S/C9H9N3/c1-8-6-12(7-11-8)9-3-2-4-10-5-9/h2-7H,1H3

Standard InChI Key:  YIGMADWICHWLTQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.3542    0.1208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6625    0.4083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   -0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4375    0.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417    1.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750   -1.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5792    1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833   -1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750    0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833   -0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  1  1  0
  4  1  1  0
  5  4  2  0
  6  1  1  0
  7  8  2  0
  8  6  1  0
  9  5  1  0
 10 12  2  0
 11  6  2  0
 12 11  1  0
  2  5  1  0
 10  7  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA178781

   3-(4-Methyl-imidazol-1-yl)-pyridine

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: 159.19

Molecular Weight (Monoisotopic): 159.0796

AlogP: 1.58

#Rotatable Bonds: 1

Polar Surface Area: 30.71

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.96

CX LogP: 0.65

CX LogD: 0.64

Aromatic Rings: 2

Heavy Atoms: 12

QED Weighted: 0.63

Np Likeness Score: -1.83

References

1. Denton TT, Zhang X, Cashman JR..  (2005)  5-substituted, 6-substituted, and unsubstituted 3-heteroaromatic pyridine analogues of nicotine as selective inhibitors of cytochrome P-450 2A6.,  48  (1): [PMID:15634016] [10.1021/jm049696n]

2.  (2013)  Synthetic compounds and derivatives as modulators of smoking or nicotine ingestion and lung cancer, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data