ID: ALA2338786

Max Phase: Preclinical

Molecular Formula: C12H12N2O2

Molecular Weight: 216.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1[nH]nc(CCc2ccccc2)cc1O

Standard InChI:  InChI=1S/C12H12N2O2/c15-11-8-10(13-14-12(11)16)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,13,15)(H,14,16)

Standard InChI Key:  LQVOQKJUHJKVFE-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: 1.26

#Rotatable Bonds: 3

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: 8.19

CX Basic pKa:

CX LogP: 1.74

CX LogD: 1.67

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.81

Np Likeness Score: -0.51

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

Source

Source(2):

• Scientific Literature
• BindingDB Database