ID: ALA2338804

Max Phase: Preclinical

Molecular Formula: C14H10F6N2O2

Molecular Weight: 352.23

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C14H10F6N2O2/c15-13(16,17)8-3-7(4-9(5-8)14(18,19)20)1-2-10-6-11(23)12(24)22-21-10/h3-6H,1-2H2,(H,21,23)(H,22,24)

Standard InChI Key:  JRZSGUBDBHTWCQ-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: 352.23

Molecular Weight (Monoisotopic): 352.0646

AlogP: 3.30

#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: 6.68

CX Basic pKa:

CX LogP: 3.49

CX LogD: 2.69

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.83

Np Likeness Score: -0.70

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