3-(5-Cyclohexyl-1H-imidazol-2-yl)-pyridine

ID: ALA332381

PubChem CID: 44345719

Max Phase: Preclinical

Molecular Formula: C14H17N3

Molecular Weight: 227.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1cncc(-c2nc(C3CCCCC3)c[nH]2)c1

Standard InChI:  InChI=1S/C14H17N3/c1-2-5-11(6-3-1)13-10-16-14(17-13)12-7-4-8-15-9-12/h4,7-11H,1-3,5-6H2,(H,16,17)

Standard InChI Key:  HSNIPLAHMYNOOH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
    3.5875   -3.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875   -2.7292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1167   -4.0667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042   -3.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292   -3.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4125   -3.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6292   -2.6292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292   -2.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042   -2.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417   -4.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625   -3.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6917   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917   -2.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6667   -4.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125   -2.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250   -1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792   -1.6125    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  9  2  0
  8  4  1  0
  9  6  1  0
 10  6  2  0
 11 14  2  0
 12  8  1  0
 13  8  1  0
 14 10  1  0
 15 13  1  0
 16 12  1  0
 17 15  1  0
  5  4  2  0
 11  7  1  0
 17 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA332381

   3-(5-Cyclohexyl-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: 227.31

Molecular Weight (Monoisotopic): 227.1422

AlogP: 3.52

#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: 13.45

CX Basic pKa: 5.80

CX LogP: 2.91

CX LogD: 2.90

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.85

Np Likeness Score: -0.83

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