SID7971707

ID: ALA1561845

Cas Number: 852171-41-6

PubChem CID: 5310538

Max Phase: Preclinical

Molecular Formula: C19H17FN4O4S

Molecular Weight: 416.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)C(Sc1nc(-c2ccc(F)cc2)nc2c1c(=O)n(C)c(=O)n2C)C(C)=O

Standard InChI:  InChI=1S/C19H17FN4O4S/c1-9(25)14(10(2)26)29-17-13-16(23(3)19(28)24(4)18(13)27)21-15(22-17)11-5-7-12(20)8-6-11/h5-8,14H,1-4H3

Standard InChI Key:  XWOKDSKSNYGGJN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
   -1.3065    1.6506    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2658   -2.0619    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7355    1.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1644   -0.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8369    2.0631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1224    3.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7355   -0.8244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4500    0.4131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065   -0.8244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921    0.4131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0210    0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0210   -0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7355    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4500   -0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921   -0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1224   -0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921    2.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7355   -1.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1644    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8369   -0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1224   -1.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1224    1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921    2.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5513   -0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8369   -2.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5513   -1.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1224    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065    3.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0
  1 18  1  0
  2 27  1  0
  3 14  2  0
  4 15  2  0
  5 23  2  0
  6 24  2  0
  7 12  1  0
  7 15  1  0
  7 19  1  0
  8 14  1  0
  8 15  1  0
  8 20  1  0
  9 12  1  0
  9 16  2  0
 10 13  2  0
 10 16  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 16 17  1  0
 17 21  2  0
 17 22  1  0
 18 23  1  0
 18 24  1  0
 21 25  1  0
 22 26  2  0
 23 28  1  0
 24 29  1  0
 25 27  2  0
 26 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1561845

   5-((2,4-dioxopentan-3-yl)thio)-7-(4-fluorophenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione

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: 416.43

Molecular Weight (Monoisotopic): 416.0955

AlogP: 1.47

#Rotatable Bonds: 5

Polar Surface Area: 103.92

Molecular Species: ACID

HBA: 9

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.89

CX Basic pKa: 1.12

CX LogP: 3.32

CX LogD: 0.33

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.35

Np Likeness Score: -1.46

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays