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3-(((5,6-dioxo-1,4-dihydropyrazin-2-yl)thio)methyl)benzonitrile

ID: ALA5205206

PubChem CID: 166952010

Max Phase: Preclinical

Molecular Formula: C12H9N3O2S

Molecular Weight: 259.29

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  N#Cc1cccc(CSc2c[nH]c(=O)c(=O)[nH]2)c1

Standard InChI:  InChI=1S/C12H9N3O2S/c13-5-8-2-1-3-9(4-8)7-18-10-6-14-11(16)12(17)15-10/h1-4,6H,7H2,(H,14,16)(H,15,17)

Standard InChI Key:  SXLRQXSTTHPTIM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.4285    1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    1.4424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575    1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575    0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -0.2076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718    1.4423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718   -0.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.2075    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -1.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275   -1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419   -1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575    0.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718    0.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  1  6  2  0
  6  5  1  0
  3  7  2  0
  4  8  2  0
  6  9  1  0
  9 10  1  0
 11 10  1  0
 12 11  2  0
 13 12  1  0
 14 13  2  0
 15 14  1  0
 16 15  2  0
 11 16  1  0
 15 17  1  0
 17 18  3  0
M  END

Alternative Forms

  1. Parent:

    ALA5205206

    ---

Associated Targets(Human)

DAO Tchem D-amino-acid oxidase (802 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Dao D-amino-acid oxidase (66 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

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

Calculated Properties

Molecular Weight: 259.29Molecular Weight (Monoisotopic): 259.0415AlogP: 1.23#Rotatable Bonds: 3
Polar Surface Area: 89.51Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 6.81CX Basic pKa: CX LogP: 1.27CX LogD: 0.74
Aromatic Rings: 2Heavy Atoms: 18QED Weighted: 0.64Np Likeness Score: -1.48

References

1. Tang H, Jensen K, Houang E, McRobb FM, Bhat S, Svensson M, Bochevarov A, Day T, Dahlgren MK, Bell JA, Frye L, Skene RJ, Lewis JH, Osborne JD, Tierney JP, Gordon JA, Palomero MA, Gallati C, Chapman RSL, Jones DR, Hirst KL, Sephton M, Chauhan A, Sharpe A, Tardia P, Dechaux EA, Taylor A, Waddell RD, Valentine A, Janssens HB, Aziz O, Bloomfield DE, Ladha S, Fraser IJ, Ellard JM..  (2022)  Discovery of a Novel Class of d-Amino Acid Oxidase Inhibitors Using the Schrödinger Computational Platform.,  65  (9.0): [PMID:35482677] [10.1021/acs.jmedchem.2c00118]

Source