6-(4-Fluorophenyl)-2-(p-tolyl)imidazo[1,2-a]pyridine

ID: ALA4463367

PubChem CID: 155529525

Max Phase: Preclinical

Molecular Formula: C20H15FN2

Molecular Weight: 302.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2cn3cc(-c4ccc(F)cc4)ccc3n2)cc1

Standard InChI:  InChI=1S/C20H15FN2/c1-14-2-4-16(5-3-14)19-13-23-12-17(8-11-20(23)22-19)15-6-9-18(21)10-7-15/h2-13H,1H3

Standard InChI Key:  PNCGZALHLMOKDZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
    2.0705  -27.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0693  -28.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7774  -28.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4870  -28.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4842  -27.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7756  -26.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1919  -28.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1918  -29.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8993  -29.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8954  -28.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034  -28.4228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6104  -29.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3910  -29.4877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8666  -28.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3797  -28.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6824  -28.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0965  -29.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9129  -29.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3162  -28.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8971  -28.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0821  -28.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626  -26.7941    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1334  -28.7919    0.0000 C   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
 19 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4463367

   ---

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: 302.35

Molecular Weight (Monoisotopic): 302.1219

AlogP: 5.12

#Rotatable Bonds: 2

Polar Surface Area: 17.30

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.41

CX LogP: 5.10

CX LogD: 5.09

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.50

Np Likeness Score: -1.74

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