ID: ALA2338794

Max Phase: Preclinical

Molecular Formula: C11H10N2O3

Molecular Weight: 218.21

Molecule Type: Small molecule

Representations

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

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: 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: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

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