3-[5-(3-Chloro-phenyl)-4-methyl-1H-imidazol-2-yl]-pyridine

ID: ALA119507

PubChem CID: 44345818

Max Phase: Preclinical

Molecular Formula: C15H12ClN3

Molecular Weight: 269.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1[nH]c(-c2cccnc2)nc1-c1cccc(Cl)c1

Standard InChI:  InChI=1S/C15H12ClN3/c1-10-14(11-4-2-6-13(16)8-11)19-15(18-10)12-5-3-7-17-9-12/h2-9H,1H3,(H,18,19)

Standard InChI Key:  MVPMAXOBWUAJBQ-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
    0.2167    0.0458    0.0000 C   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
    1.6750   -1.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333   -0.3125    0.0000 Cl  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
    4.8042   -0.1667    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
    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 11  2  0
 10  8  1  0
 11  6  1  0
 12  5  1  0
 13 10  1  0
 14  7  1  0
 15  6  2  0
 16 14  2  0
 17 19  2  0
 18 16  1  0
 19 15  1  0
  5  4  2  0
 17  9  1  0
 18 10  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA119507

   3-[5-(3-Chloro-phenyl)-4-methyl-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: 269.74

Molecular Weight (Monoisotopic): 269.0720

AlogP: 4.10

#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: 12.90

CX Basic pKa: 5.56

CX LogP: 3.50

CX LogD: 3.49

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.76

Np Likeness Score: -1.56

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