(4R)-3-(4-imidazol-1-ylphenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one

ID: ALA5278813

Max Phase: Preclinical

Molecular Formula: C14H14N4O

Molecular Weight: 254.29

Names and Identifiers

Canonical SMILES:  C[C@@H]1CC(=O)NN=C1c1ccc(-n2ccnc2)cc1

Standard InChI:  InChI=1S/C14H14N4O/c1-10-8-13(19)16-17-14(10)11-2-4-12(5-3-11)18-7-6-15-9-18/h2-7,9-10H,8H2,1H3,(H,16,19)/t10-/m1/s1

Standard InChI Key:  AEZZPAQOEUQNBB-SNVBAGLBSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -0.1767    1.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192    0.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2086   -0.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0337   -0.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    0.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050    1.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444    0.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570    1.0580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2822    1.0580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6948    0.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2822   -0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570   -0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2545    0.3789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7425    1.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5200    0.7901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5200   -0.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7425   -0.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.3433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444   -1.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  2  7  1  0
  8  7  2  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
  7 12  1  0
 13  5  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 10 18  2  0
 12 19  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA5278813

   ---

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: 254.29

Molecular Weight (Monoisotopic): 254.1168

AlogP: 1.73

#Rotatable Bonds: 2

Polar Surface Area: 59.28

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: 6.05

CX LogP: 1.31

CX LogD: 1.29

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.89

Np Likeness Score: -1.40

References

1. Meanwell NA..  (2023)  Anagrelide: A Clinically Effective cAMP Phosphodiesterase 3A Inhibitor with Molecular Glue Properties.,  14  (4): [PMID:37077378] [10.1021/acsmedchemlett.3c00092]

Source

Source(1):

• Scientific Literature