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

ID: ALA5280568

Max Phase: Preclinical

Molecular Formula: C15H18FN3O2

Molecular Weight: 291.33

Names and Identifiers

Canonical SMILES:  C[C@@H]1CC(=O)NN=C1c1ccc(N2CCOCC2)c(F)c1

Standard InChI:  InChI=1S/C15H18FN3O2/c1-10-8-14(20)17-18-15(10)11-2-3-13(12(16)9-11)19-4-6-21-7-5-19/h2-3,9-10H,4-8H2,1H3,(H,17,20)/t10-/m1/s1

Standard InChI Key:  GJGGSLDXABLZLP-SNVBAGLBSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   16.6352  -27.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6341  -28.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3469  -28.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0613  -28.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0585  -27.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3451  -27.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9215  -28.6535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7708  -27.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4845  -27.4133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1933  -27.0028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1944  -26.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4806  -25.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7657  -26.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9069  -25.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0522  -25.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2131  -28.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5025  -28.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4975  -29.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2094  -29.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9263  -29.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467  -29.4770    0.0000 F   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  6
  7 16  1  0
  7 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  3 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5280568

   ---

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: 291.33

Molecular Weight (Monoisotopic): 291.1383

AlogP: 1.52

#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: 2.61

CX LogP: 1.58

CX LogD: 1.58

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.90

Np Likeness Score: -1.40

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