2-(2-(2-hydroxybenzylidene)hydrazinyl)-6-methylpyrimidin-4-ol

ID: ALA4878147

PubChem CID: 135471898

Max Phase: Preclinical

Molecular Formula: C12H12N4O2

Molecular Weight: 244.25

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cc(O)nc(NN=Cc2ccccc2O)n1

Standard InChI:  InChI=1S/C12H12N4O2/c1-8-6-11(18)15-12(14-8)16-13-7-9-4-2-3-5-10(9)17/h2-7,17H,1H3,(H2,14,15,16,18)

Standard InChI Key:  XVDNTAIBZHGIAL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    7.1428   -6.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1417   -7.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8497   -8.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5594   -7.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5565   -6.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8479   -6.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2627   -6.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2677   -8.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9748   -7.7836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6831   -8.1911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3902   -7.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0973   -8.1902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8038   -7.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8030   -6.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0897   -6.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3860   -6.9671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0855   -5.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5120   -8.1890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  4  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 13 18  1  0
M  END

Alternative Forms

  1. Parent:

    ALA4878147

    ---

Associated Targets(Human)

JMJD6 Tchem Bifunctional arginine demethylase and lysyl-hydroxylase JMJD6 (51 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

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

Biocomponents

Calculated Properties

Molecular Weight: 244.25Molecular Weight (Monoisotopic): 244.0960AlogP: 1.64#Rotatable Bonds: 3
Polar Surface Area: 90.63Molecular Species: NEUTRALHBA: 6HBD: 3
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 8.75CX Basic pKa: 3.26CX LogP: 2.67CX LogD: 2.66
Aromatic Rings: 2Heavy Atoms: 18QED Weighted: 0.56Np Likeness Score: -1.58

References

1. Wang T, Zhang R, Liu Y, Fang Z, Zhang H, Fan Y, Yang S, Xiang R..  (2021)  Discovery of a new class of JMJD6 inhibitors and structure-activity relationship study.,  44  [PMID:33991627] [10.1016/j.bmcl.2021.128109]

Source