(R)-6-(3,4-dichlorophenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one

ID: ALA5283715

Max Phase: Preclinical

Molecular Formula: C11H10Cl2N2O

Molecular Weight: 257.12

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  C[C@@H]1CC(=O)NN=C1c1ccc(Cl)c(Cl)c1

Standard InChI:  InChI=1S/C11H10Cl2N2O/c1-6-4-10(16)14-15-11(6)7-2-3-8(12)9(13)5-7/h2-3,5-6H,4H2,1H3,(H,14,16)/t6-/m1/s1

Standard InChI Key:  UVBGHYDBVXZIJJ-ZCFIWIBFSA-N

Molfile:  

 
     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.0462   -2.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0452   -3.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579   -4.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724   -3.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4696   -2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7561   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1818   -2.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8957   -2.8444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6045   -2.4340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6055   -1.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8917   -1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1767   -1.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3180   -1.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4632   -1.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7577   -4.9083    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3323   -4.0847    0.0000 Cl  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
  7  8  2  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  5  7  1  0
 10 13  2  0
 12 14  1  6
  3 15  1  0
  2 16  1  0
M  END

Alternative Forms

  1. Parent:

    ALA5283715

    ---

Associated Targets(Human)

SK-MEL3 (228 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A498 (42825 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HeLa (62764 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PDE3A Tclin Phosphodiesterase 3A (3309 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PDE3B Tclin Phosphodiesterase 3B (312 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

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 257.12Molecular Weight (Monoisotopic): 256.0170AlogP: 2.85#Rotatable Bonds: 1
Polar Surface Area: 41.46Molecular Species: NEUTRALHBA: 2HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 11.79CX Basic pKa: 0.27CX LogP: 2.75CX LogD: 2.75
Aromatic Rings: 1Heavy Atoms: 16QED Weighted: 0.83Np Likeness Score: -0.82

References

1. Lewis TA, de Waal L, Wu X, Youngsaye W, Wengner A, Kopitz C, Lange M, Gradl S, Ellermann M, Lienau P, Schreiber SL, Greulich H, Meyerson M..  (2019)  Optimization of PDE3A Modulators for SLFN12-Dependent Cancer Cell Killing.,  10  (11): [PMID:31749907] [10.1021/acsmedchemlett.9b00360]

Source