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

ID: ALA4742100

PubChem CID: 162647165

Max Phase: Preclinical

Molecular Formula: C10H7N3OS

Molecular Weight: 217.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1[nH]cc(-c2ccsc2)c2nccn12

Standard InChI:  InChI=1S/C10H7N3OS/c14-10-12-5-8(7-1-4-15-6-7)9-11-2-3-13(9)10/h1-6H,(H,12,14)

Standard InChI Key:  WBDHLAKASDYKFK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 15 17  0  0  0  0  0  0  0  0999 V2000
    1.6509   -2.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509   -2.8726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3562   -3.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615   -2.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3562   -1.6426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0623   -2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6736   -1.5120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452   -0.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311   -0.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9418   -1.6526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7684   -3.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8496   -4.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6486   -4.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586   -3.5645    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5130   -2.9563    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  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 11  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4742100

   ---

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: 217.25

Molecular Weight (Monoisotopic): 217.0310

AlogP: 1.75

#Rotatable Bonds: 1

Polar Surface Area: 50.16

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.37

CX Basic pKa: ┄

CX LogP: 1.29

CX LogD: 1.29

Aromatic Rings: 3

Heavy Atoms: 15

QED Weighted: 0.67

Np Likeness Score: -1.95

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