3-[5-(3-Methoxy-phenyl)-1H-imidazol-2-yl]-pyridine

ID: ALA422608

PubChem CID: 44345802

Max Phase: Preclinical

Molecular Formula: C15H13N3O

Molecular Weight: 251.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(-c2c[nH]c(-c3cccnc3)n2)c1

Standard InChI:  InChI=1S/C15H13N3O/c1-19-13-6-2-4-11(8-13)14-10-17-15(18-14)12-5-3-7-16-9-12/h2-10H,1H3,(H,17,18)

Standard InChI Key:  WVEHTLXKAPWDJX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.5917   -0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917   -0.2542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1167   -1.5917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3125   -0.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292   -1.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4125   -0.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375   -0.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917   -0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6667   -1.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417   -1.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167    0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333   -0.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042   -0.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7042    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250    1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625   -0.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792    0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6292   -0.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  1  1  0
  4  2  1  0
  5  3  1  0
  6  1  1  0
  7  4  1  0
  8  7  2  0
  9 10  2  0
 10  6  1  0
 11  8  1  0
 12 11  1  0
 13  6  2  0
 14  7  1  0
 15 14  2  0
 16 19  2  0
 17 15  1  0
 18 12  1  0
 19 13  1  0
  5  4  2  0
 16  9  1  0
 17 11  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA422608

   3-[5-(3-Methoxy-phenyl)-1H-imidazol-2-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: 251.29

Molecular Weight (Monoisotopic): 251.1059

AlogP: 3.15

#Rotatable Bonds: 3

Polar Surface Area: 50.80

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.65

CX Basic pKa: 5.10

CX LogP: 2.54

CX LogD: 2.54

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.78

Np Likeness Score: -1.08

References

1. Elliott RL, Oliver RM, LaFlamme JA, Gillaspy ML, Hammond M, Hank RF, Maurer TS, Baker DL, DaSilva-Jardine PA, Stevenson RW, Mack CM, Cassella JV..  (2003)  Structure-activity relationship studies on 2-heteroaryl-4-arylimidazoles NPY5 receptor antagonists.,  13  (20): [PMID:14505677] [10.1016/s0960-894x(03)00747-9]

Source

Source(1):

• Scientific Literature