ID: ALA2338800

Max Phase: Preclinical

Molecular Formula: C12H11FN2O2

Molecular Weight: 234.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1[nH]nc(CCc2ccc(F)cc2)cc1O

Standard InChI:  InChI=1S/C12H11FN2O2/c13-9-4-1-8(2-5-9)3-6-10-7-11(16)12(17)15-14-10/h1-2,4-5,7H,3,6H2,(H,14,16)(H,15,17)

Standard InChI Key:  VXMITFXRZIEUCJ-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: 234.23

Molecular Weight (Monoisotopic): 234.0805

AlogP: 1.40

#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: 7.57

CX Basic pKa:

CX LogP: 1.88

CX LogD: 1.65

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.84

Np Likeness Score: -0.92

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