8-phenylimidazo[1,2-c]pyrimidin-5(6H)-one

ID: ALA4740445

PubChem CID: 139228084

Max Phase: Preclinical

Molecular Formula: C12H9N3O

Molecular Weight: 211.22

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1[nH]cc(-c2ccccc2)c2nccn12

Standard InChI:  InChI=1S/C12H9N3O/c16-12-14-8-10(9-4-2-1-3-5-9)11-13-6-7-15(11)12/h1-8H,(H,14,16)

Standard InChI Key:  KJPXWWWLQBBKAZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
   28.2509   -8.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2509   -8.9685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9562   -9.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6614   -8.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9562   -7.7386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6623   -8.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2736   -7.6080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.9452   -6.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1311   -6.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5418   -7.7485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3683   -9.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3638  -10.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0698  -10.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7793  -10.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7783   -9.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0717   -8.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  5  1  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  1 10  2  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4740445

   ---

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: 211.22

Molecular Weight (Monoisotopic): 211.0746

AlogP: 1.69

#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: 10.40

CX Basic pKa: ┄

CX LogP: 1.51

CX LogD: 1.51

Aromatic Rings: 3

Heavy Atoms: 16

QED Weighted: 0.67

Np Likeness Score: -0.84

References

1. Jansa J,Jorda R,Škerlová J,Pachl P,Peřina M,Řezníčková E,Heger T,Gucký T,Řezáčová P,Lyčka A,Kryštof V.  (2021)  Imidazo[1,2-c]pyrimidin-5(6H)-one inhibitors of CDK2: Synthesis, kinase inhibition and co-crystal structure.,  216  [PMID:33711765] [10.1016/j.ejmech.2021.113309]

Source

Source(1):

• Scientific Literature