6-(4-Fluorophenyl)-2-phenylimidazo[1,2-a]pyridine

ID: ALA4440588

PubChem CID: 155514867

Max Phase: Preclinical

Molecular Formula: C19H13FN2

Molecular Weight: 288.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Fc1ccc(-c2ccc3nc(-c4ccccc4)cn3c2)cc1

Standard InChI:  InChI=1S/C19H13FN2/c20-17-9-6-14(7-10-17)16-8-11-19-21-18(13-22(19)12-16)15-4-2-1-3-5-15/h1-13H

Standard InChI Key:  QKFLIPOBCWMKNS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
   11.5466   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5454   -2.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2535   -2.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9631   -2.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9603   -1.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2517   -1.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6680   -2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6679   -3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3754   -3.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3715   -2.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0796   -2.7432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0865   -3.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8672   -3.8081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3427   -3.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8559   -2.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1585   -3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5726   -3.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3890   -3.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7923   -3.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3733   -2.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5582   -2.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8388   -1.1145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  2  0
  9 12  1  0
 11 10  1  0
 10  7  2  0
  4  7  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 14 16  1  0
  1 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4440588

   ---

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: 288.32

Molecular Weight (Monoisotopic): 288.1063

AlogP: 4.81

#Rotatable Bonds: 2

Polar Surface Area: 17.30

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.41

CX LogP: 4.58

CX LogD: 4.58

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.52

Np Likeness Score: -1.73

References

1. Quattrini L, Gelardi ELM, Coviello V, Sartini S, Ferraris DM, Mori M, Nakano I, Garavaglia S, La Motta C..  (2020)  Imidazo[1,2-a]pyridine Derivatives as Aldehyde Dehydrogenase Inhibitors: Novel Chemotypes to Target Glioblastoma Stem Cells.,  63  (9): [PMID:32223240] [10.1021/acs.jmedchem.9b01910]

Source

Source(1):

• Scientific Literature