4-hydroxy-6-(phenoxymethyl)pyridazin-3(2H)-one

ID: ALA2338794

PubChem CID: 71655604

Max Phase: Preclinical

Molecular Formula: C11H10N2O3

Molecular Weight: 218.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1cc(COc2ccccc2)[nH]nc1O

Standard InChI:  InChI=1S/C11H10N2O3/c14-10-6-8(12-13-11(10)15)7-16-9-4-2-1-3-5-9/h1-6H,7H2,(H,12,14)(H,13,15)

Standard InChI Key:  AMXKLTIAOPZORZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  2  1  0
  7  8  2  0
  5  9  1  0
  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
M  END

Alternative Forms

1. Parent:

   

   ALA2338794

   6-(Phenoxymethyl)-1,2-dihydropyridazine-3,4-dione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 218.21

Molecular Weight (Monoisotopic): 218.0691

AlogP: 1.05

#Rotatable Bonds: 3

Polar Surface Area: 75.21

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.47

CX Basic pKa: ┄

CX LogP: 1.56

CX LogD: 0.32

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.81

Np Likeness Score: -1.02

References

1. Hondo T, Warizaya M, Niimi T, Namatame I, Yamaguchi T, Nakanishi K, Hamajima T, Harada K, Sakashita H, Matsumoto Y, Orita M, Takeuchi M..  (2013)  4-Hydroxypyridazin-3(2H)-one derivatives as novel D-amino acid oxidase inhibitors.,  56  (9): [PMID:23566269] [10.1021/jm400095b]

2.  (2015)  Dihydroxy aromatic heterocyclic compound, 

Source

Source(2):

• Scientific Literature
• BindingDB Database