SID47202245

ID: ALA1598979

PubChem CID: 1905204

Max Phase: Preclinical

Molecular Formula: C12H10FN3O3

Molecular Weight: 263.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1C(=O)NC(=O)/C(=C\Nc2ccc(F)cc2)C1=O

Standard InChI:  InChI=1S/C12H10FN3O3/c1-16-11(18)9(10(17)15-12(16)19)6-14-8-4-2-7(13)3-5-8/h2-6,14H,1H3,(H,15,17,19)/b9-6+

Standard InChI Key:  YQWYDXGGJMXLEO-RMKNXTFCSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.5046   -2.9041    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532    1.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7822   -1.2541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2111    1.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7822    1.2209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4967   -0.0166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532   -1.2541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677   -0.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677    0.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7822   -0.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4967    0.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532   -0.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388   -1.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7822    2.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0757   -1.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388   -2.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902   -2.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902   -1.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0757   -2.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0
  2  9  2  0
  3 10  2  0
  4 11  2  0
  5  9  1  0
  5 11  1  0
  5 14  1  0
  6 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8  9  1  0
  8 10  1  0
  8 12  2  0
 13 15  2  0
 13 16  1  0
 15 18  1  0
 16 19  2  0
 17 18  2  0
 17 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1598979

   5-{[(4-fluorophenyl)amino]methylene}-1-methyl-2,4,6(1H,3H,5H)-pyrimidinetrione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 263.23

Molecular Weight (Monoisotopic): 263.0706

AlogP: 0.83

#Rotatable Bonds: 2

Polar Surface Area: 78.51

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.21

CX Basic pKa: ┄

CX LogP: 0.39

CX LogD: -0.01

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.61

Np Likeness Score: -1.65

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays