Your company account is blocked and you cannot place orders. If you have questions, please contact your company administrator.

2-Amino-8-((2-(4-fluorophenyl)-2-oxoethyl)thio)-1Hpurin-6(7H)-one

ID: ALA3233205

PubChem CID: 135526727

Max Phase: Preclinical

Molecular Formula: C13H10FN5O2S

Molecular Weight: 319.32

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Nc1nc2nc(SCC(=O)c3ccc(F)cc3)[nH]c2c(=O)[nH]1

Standard InChI:  InChI=1S/C13H10FN5O2S/c14-7-3-1-6(2-4-7)8(20)5-22-13-16-9-10(18-13)17-12(15)19-11(9)21/h1-4H,5H2,(H4,15,16,17,18,19,21)

Standard InChI Key:  ZLERBGHZYPNJLP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.3302  -20.8680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8064  -21.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3302  -22.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5529  -21.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493  -22.3464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1374  -21.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1374  -21.1205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493  -20.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5529  -21.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493  -19.8946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6237  -21.5209    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0323  -20.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8537  -20.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2624  -20.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8537  -19.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0837  -18.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0837  -20.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2623  -18.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4924  -19.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5006  -17.9778    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2623  -21.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4255  -22.3464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  1  9  1  0
  4  9  2  0
  8 10  2  0
 12 13  1  0
 14 15  1  0
 14 17  2  0
 15 18  2  0
 16 18  1  0
 16 19  2  0
 17 19  1  0
 16 20  1  0
 13 14  1  0
 13 21  2  0
 11 12  1  0
  2 11  1  0
  6 22  1  0
M  END

Alternative Forms

  1. Parent:

    ALA3233205

    ---

Associated Targets(non-human)

folK 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (110 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Biocomponents

Calculated Properties

Molecular Weight: 319.32Molecular Weight (Monoisotopic): 319.0539AlogP: 1.34#Rotatable Bonds: 4
Polar Surface Area: 117.52Molecular Species: NEUTRALHBA: 6HBD: 3
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 6.61CX Basic pKa: 0.57CX LogP: 1.27CX LogD: 0.66
Aromatic Rings: 3Heavy Atoms: 22QED Weighted: 0.49Np Likeness Score: -1.49

References

1. Yun MK, Hoagland D, Kumar G, Waddell MB, Rock CO, Lee RE, White SW..  (2014)  The identification, analysis and structure-based development of novel inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase.,  22  (7): [PMID:24613625] [10.1016/j.bmc.2014.02.022]

Source