5-(5-(3,3-difluorocyclobutyl)-6-methoxypyridazin-3-yl)pyrimidine-2,4(1H,3H)-dione

ID: ALA4790960

PubChem CID: 149128190

Max Phase: Preclinical

Molecular Formula: C13H12F2N4O3

Molecular Weight: 310.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1C1CC(F)(F)C1

Standard InChI:  InChI=1S/C13H12F2N4O3/c1-22-11-7(6-3-13(14,15)4-6)2-9(18-19-11)8-5-16-12(21)17-10(8)20/h2,5-6H,3-4H2,1H3,(H2,16,17,20,21)

Standard InChI Key:  RBOSEAYBAPUFLX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   40.2448   -7.3092    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   40.6617   -8.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0743   -7.3067    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   37.7847  -11.6540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.7847  -12.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4972  -12.8882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.2098  -12.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2098  -11.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4972  -11.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9227  -11.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6364  -11.6613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.3504  -11.2541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.3571  -10.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6434  -10.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9232  -10.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4972  -10.4115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.0703  -12.8934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.0748  -10.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.6515   -9.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2384   -8.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0750   -8.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7870  -10.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  4  9  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  8 10  1  0
  9 16  2  0
  5 17  2  0
 13 18  1  0
 19 14  1  0
 19 20  1  0
 20  2  1  0
  2 21  1  0
 21 19  1  0
 18 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4790960

   ---

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: 310.26

Molecular Weight (Monoisotopic): 310.0877

AlogP: 1.04

#Rotatable Bonds: 3

Polar Surface Area: 100.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.80

CX Basic pKa: 0.34

CX LogP: 0.15

CX LogD: 0.13

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.88

Np Likeness Score: -0.54

References

1. Jeffrey JL,Lawson KV,Powers JP.  (2020)  Targeting Metabolism of Extracellular Nucleotides via Inhibition of Ectonucleotidases CD73 and CD39.,  63  (22): [PMID:32786396] [10.1021/acs.jmedchem.0c01044]

Source

Source(1):

• Scientific Literature