ID: ALA2338798

Max Phase: Preclinical

Molecular Formula: C13H11F3N2O2

Molecular Weight: 284.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1[nH]nc(CCc2cccc(C(F)(F)F)c2)cc1O

Standard InChI:  InChI=1S/C13H11F3N2O2/c14-13(15,16)9-3-1-2-8(6-9)4-5-10-7-11(19)12(20)18-17-10/h1-3,6-7H,4-5H2,(H,17,19)(H,18,20)

Standard InChI Key:  ZYHBNBNPWBZULJ-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: 284.24

Molecular Weight (Monoisotopic): 284.0773

AlogP: 2.28

#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: 7.22

CX Basic pKa:

CX LogP: 2.61

CX LogD: 2.21

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.91

Np Likeness Score: -1.03

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