2-phenyl-3-(1-phenyl-1H-1,2,3-triazol-4-yl)imidazo[1,2-a]pyridine

ID: ALA5094874

PubChem CID: 166632196

Max Phase: Preclinical

Molecular Formula: C21H15N5

Molecular Weight: 337.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(-c2nc3ccccn3c2-c2cn(-c3ccccc3)nn2)cc1

Standard InChI:  InChI=1S/C21H15N5/c1-3-9-16(10-4-1)20-21(25-14-8-7-13-19(25)22-20)18-15-26(24-23-18)17-11-5-2-6-12-17/h1-15H

Standard InChI Key:  NUKUKTOKIDZAMJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 26 30  0  0  0  0  0  0  0  0999 V2000
   18.0608  -21.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0608  -21.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7660  -22.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7660  -20.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4713  -21.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4713  -21.8791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2451  -22.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7235  -21.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2452  -20.8140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5387  -21.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9437  -22.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7581  -22.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1670  -21.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7554  -20.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9423  -20.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4976  -22.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0198  -23.5683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5001  -24.2295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2774  -23.9770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2773  -23.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9385  -24.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8483  -25.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5086  -25.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2562  -25.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3394  -24.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6781  -24.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  2  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 16  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5094874

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 337.39

Molecular Weight (Monoisotopic): 337.1327

AlogP: 4.25

#Rotatable Bonds: 3

Polar Surface Area: 48.01

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.09

CX LogP: 4.45

CX LogD: 4.45

Aromatic Rings: 5

Heavy Atoms: 26

QED Weighted: 0.49

Np Likeness Score: -1.98

References

1. Rostrup F, Falk-Petersen CB, Harpso E K, Buchleithner S, Conforti I, Jung S, Gloriam DE, Schirmeister T, Wellendorph P, Fro Lund B..  (2021)  Structural Determinants for the Mode of Action of Imidazopyridine DS2 at δ-Containing γ-Aminobutyric Acid Type A Receptors.,  64  (8.0): [PMID:33847501] [10.1021/acs.jmedchem.0c02163]

Source

Source(1):

• Scientific Literature