8-(2,3-difluorophenyl)imidazo[1,2-c]pyrimidin-5(6H)-one

ID: ALA5291360

Max Phase: Preclinical

Molecular Formula: C12H7F2N3O

Molecular Weight: 247.20

Names and Identifiers

Canonical SMILES:  O=c1[nH]cc(-c2cccc(F)c2F)c2nccn12

Standard InChI:  InChI=1S/C12H7F2N3O/c13-9-3-1-2-7(10(9)14)8-6-16-12(18)17-5-4-15-11(8)17/h1-6H,(H,16,18)

Standard InChI Key:  LITCCKOATSOMGJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -0.2746   -2.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4398   -2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4398   -1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2736   -0.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2736    0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4361    0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    0.1581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7051    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    1.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4361    1.2376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754    1.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754    2.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896    1.2373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896    0.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909   -2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7003   -2.4741    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051   -0.8251    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  1  0
  6  7  2  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14  5  2  0
  4 15  1  0
 15 16  2  0
 16  1  1  0
 16 17  1  0
 15 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5291360

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 247.20

Molecular Weight (Monoisotopic): 247.0557

AlogP: 1.97

#Rotatable Bonds: 1

Polar Surface Area: 50.16

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.31

CX Basic pKa: ┄

CX LogP: 1.80

CX LogD: 1.80

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.71

Np Likeness Score: -1.42

References

1. Marak BN, Dowarah J, Khiangte L, Singh VP..  (2020)  A comprehensive insight on the recent development of Cyclic Dependent Kinase inhibitors as anticancer agents.,  203  [PMID:32707525] [10.1016/j.ejmech.2020.112571]

Source

Source(1):

• Scientific Literature