4-((1S,2S)-2-(difluoromethyl)cyclopropyl)-6-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)pyridazine-3-carbonitrile

ID: ALA4790958

PubChem CID: 147809019

Max Phase: Preclinical

Molecular Formula: C13H9F2N5O2

Molecular Weight: 305.24

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1[C@H]1C[C@@H]1C(F)F

Standard InChI:  InChI=1S/C13H9F2N5O2/c14-11(15)7-1-5(7)6-2-9(19-20-10(6)3-16)8-4-17-13(22)18-12(8)21/h2,4-5,7,11H,1H2,(H2,17,18,21,22)/t5-,7+/m1/s1

Standard InChI Key:  HMZOSFGMXRDSCV-VDTYLAMSSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.2001  -20.3047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001  -21.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121  -21.5380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6242  -21.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6242  -20.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121  -19.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3366  -19.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0498  -20.3120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7634  -19.9051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7700  -19.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0569  -18.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3371  -19.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121  -19.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862  -21.5433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873  -18.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0650  -17.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4829  -17.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6608  -17.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2028  -18.2696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2017  -16.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9119  -17.1510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2105  -15.9059    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  5  7  1  0
  6 13  2  0
  2 14  2  0
 10 15  1  0
 16 11  1  1
 17 16  1  0
 18 17  1  0
 16 18  1  0
 15 19  3  0
 17 20  1  6
 20 21  1  0
 20 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4790958

   ---

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: 305.24

Molecular Weight (Monoisotopic): 305.0724

AlogP: 0.76

#Rotatable Bonds: 3

Polar Surface Area: 115.29

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.78

CX Basic pKa: ┄

CX LogP: -0.01

CX LogD: -0.02

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.87

Np Likeness Score: -0.85

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