(+/-)-5-methyl-6-(4-morpholinophenyl)-4,5-dihydropyridazin-3(2H)-one

ID: ALA5267447

Max Phase: Preclinical

Molecular Formula: C15H19N3O2

Molecular Weight: 273.34

Names and Identifiers

Canonical SMILES:  CC1CC(=O)NN=C1c1ccc(N2CCOCC2)cc1

Standard InChI:  InChI=1S/C15H19N3O2/c1-11-10-14(19)16-17-15(11)12-2-4-13(5-3-12)18-6-8-20-9-7-18/h2-5,11H,6-10H2,1H3,(H,16,19)

Standard InChI Key:  AUJRLIIKYCIXHN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.5237  -19.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5225  -20.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2354  -20.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9497  -20.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9469  -19.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2336  -19.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8098  -20.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6593  -19.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3730  -19.5573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0819  -19.1468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0830  -18.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3692  -17.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6542  -18.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7956  -17.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406  -17.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990  -20.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3883  -20.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834  -21.6155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0955  -22.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8123  -21.6207    0.0000 C   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
  2  7  1  0
  8  9  2  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  5  8  1  0
 11 14  2  0
 13 15  1  0
  7 16  1  0
  7 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5267447

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 273.34

Molecular Weight (Monoisotopic): 273.1477

AlogP: 1.38

#Rotatable Bonds: 2

Polar Surface Area: 53.93

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.79

CX Basic pKa: 3.28

CX LogP: 1.43

CX LogD: 1.43

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.89

Np Likeness Score: -1.12

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

Source(1):

• Scientific Literature