ID: ALA2338803

Max Phase: Preclinical

Molecular Formula: C12H10F2N2O2

Molecular Weight: 252.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1[nH]nc(CCc2cc(F)cc(F)c2)cc1O

Standard InChI:  InChI=1S/C12H10F2N2O2/c13-8-3-7(4-9(14)5-8)1-2-10-6-11(17)12(18)16-15-10/h3-6H,1-2H2,(H,15,17)(H,16,18)

Standard InChI Key:  BLEWCUQOJLGDAH-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: 252.22

Molecular Weight (Monoisotopic): 252.0710

AlogP: 1.54

#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: 7.08

CX Basic pKa:

CX LogP: 2.02

CX LogD: 1.53

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.87

Np Likeness Score: -0.86

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. Zimmermann SC, Rais R, Alt J, Burzynski C, Slusher BS, Tsukamoto T..  (2014)  Structure-Metabolism Relationships in the Glucuronidation of d-Amino Acid Oxidase Inhibitors.,  5  (11): [PMID:25408840] [10.1021/ml500335z]

3. Hin N, Duvall B, Ferraris D, Alt J, Thomas AG, Rais R, Rojas C, Wu Y, Wozniak KM, Slusher BS, Tsukamoto T..  (2015)  6-Hydroxy-1,2,4-triazine-3,5(2H,4H)-dione Derivatives as Novel D-Amino Acid Oxidase Inhibitors.,  58  (18): [PMID:26309148] [10.1021/acs.jmedchem.5b00482]

4. Hin N, Duvall B, Berry JF, Ferraris DV, Rais R, Alt J, Rojas C, Slusher BS, Tsukamoto T..  (2016)  D-Amino acid oxidase inhibitors based on the 5-hydroxy-1,2,4-triazin-6(1H)-one scaffold.,  26  (8): [PMID:26965861] [10.1016/j.bmcl.2016.02.068]

5.  (2015)  Dihydroxy aromatic heterocyclic compound, 

6.  (2016)  Pyridazinone compounds and their use as DAAO inhibitors, 

Source

Source(2):

• Scientific Literature
• BindingDB Database