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

ID: ALA120332

PubChem CID: 44345949

Max Phase: Preclinical

Molecular Formula: C14H10ClN3

Molecular Weight: 255.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ccccc1-c1c[nH]c(-c2cccnc2)n1

Standard InChI:  InChI=1S/C14H10ClN3/c15-12-6-2-1-5-11(12)13-9-17-14(18-13)10-4-3-7-16-8-10/h1-9H,(H,17,18)

Standard InChI Key:  LOIZZDLEVPMWIC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 20  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
    2.3125   -0.5292    0.0000 C   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
    2.3292   -1.3542    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
    4.4125   -0.8917    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
    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
    2.4417    1.1083    0.0000 Cl  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
    4.8042   -0.1667    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
    1.0250    1.2250    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
    0.2167    0.0458    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
  2  1  2  0
  3  2  1  0
  4  1  1  0
  5  4  1  0
  6  3  1  0
  7  1  1  0
  8  6  2  0
  9 10  2  0
 10  7  1  0
 11  8  1  0
 12  6  1  0
 13  7  2  0
 14 16  2  0
 15  8  1  0
 16 13  1  0
 17 12  2  0
 18 17  1  0
  5  3  2  0
 14  9  1  0
 18 15  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA120332

   3-[5-(2-Chloro-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: 255.71

Molecular Weight (Monoisotopic): 255.0563

AlogP: 3.79

#Rotatable Bonds: 2

Polar Surface Area: 41.57

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.36

CX Basic pKa: 5.06

CX LogP: 3.30

CX LogD: 3.30

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.76

Np Likeness Score: -1.27

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