ID: ALA2338787

Max Phase: Preclinical

Molecular Formula: C12H12N2O2

Molecular Weight: 216.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(c1ccccc1)c1cc(O)c(=O)[nH]n1

Standard InChI:  InChI=1S/C12H12N2O2/c1-8(9-5-3-2-4-6-9)10-7-11(15)12(16)14-13-10/h2-8H,1H3,(H,13,15)(H,14,16)

Standard InChI Key:  XKZZYQUOKITTMO-UHFFFAOYSA-N

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

Properties

Molecular Weight: 216.24

Molecular Weight (Monoisotopic): 216.0899

AlogP: 1.63

#Rotatable Bonds: 2

Polar Surface Area: 65.98

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.09

CX Basic pKa:

CX LogP: 1.83

CX LogD: 1.75

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.80

Np Likeness Score: -0.26

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, 

3.  (2016)  Pyridazinone compounds and their use as DAAO inhibitors, 

Source

Source(2):

• Scientific Literature
• BindingDB Database