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

ID: ALA2338802

PubChem CID: 71655735

Max Phase: Preclinical

Molecular Formula: C13H14N2O3

Molecular Weight: 246.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CCc2cc(O)c(=O)[nH]n2)cc1

Standard InChI:  InChI=1S/C13H14N2O3/c1-18-11-6-3-9(4-7-11)2-5-10-8-12(16)13(17)15-14-10/h3-4,6-8H,2,5H2,1H3,(H,14,16)(H,15,17)

Standard InChI Key:  YDXOZGMGXDPRQB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.0381  -21.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0381  -22.5099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7475  -22.9185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4569  -22.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4569  -21.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7475  -21.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1682  -22.9237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1700  -21.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3251  -21.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6145  -21.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014  -21.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030  -20.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949  -20.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4833  -20.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4884  -21.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2011  -21.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7698  -20.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7663  -19.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  4  7  2  0
  5  8  1  0
  1  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
 14 17  1  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2338802

   6-[2-(4-Methoxyphenyl)ethyl]-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: 246.27

Molecular Weight (Monoisotopic): 246.1004

AlogP: 1.27

#Rotatable Bonds: 4

Polar Surface Area: 75.21

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.84

CX Basic pKa: ┄

CX LogP: 1.58

CX LogD: 1.44

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.85

Np Likeness Score: -0.45

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]

Source

Source(1):

• Scientific Literature