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

ID: ALA2338799

PubChem CID: 71655605

Max Phase: Preclinical

Molecular Formula: C13H14N2O3

Molecular Weight: 246.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(CCc2cc(O)c(=O)[nH]n2)c1

Standard InChI:  InChI=1S/C13H14N2O3/c1-18-11-4-2-3-9(7-11)5-6-10-8-12(16)13(17)15-14-10/h2-4,7-8H,5-6H2,1H3,(H,14,16)(H,15,17)

Standard InChI Key:  RPPHASUEWQGCLO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   21.8661  -16.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8661  -17.6687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5755  -18.0731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2807  -17.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2807  -16.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5755  -16.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9920  -18.0783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9938  -16.4367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1530  -16.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4424  -16.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7294  -16.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7309  -15.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0187  -15.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3071  -15.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3122  -16.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0249  -16.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0167  -14.3928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7276  -13.9783    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
 13 17  1  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2338799

   6-[2-(3-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: 7.81

CX Basic pKa: ┄

CX LogP: 1.58

CX LogD: 1.43

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.85

Np Likeness Score: -0.56

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