ID: ALA2338805

Max Phase: Preclinical

Molecular Formula: C14H16N2O4

Molecular Weight: 276.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(CCc2cc(O)c(=O)[nH]n2)cc(OC)c1

Standard InChI:  InChI=1S/C14H16N2O4/c1-19-11-5-9(6-12(8-11)20-2)3-4-10-7-13(17)14(18)16-15-10/h5-8H,3-4H2,1-2H3,(H,15,17)(H,16,18)

Standard InChI Key:  ZDHDWGYWUPEHEN-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: 276.29

Molecular Weight (Monoisotopic): 276.1110

AlogP: 1.28

#Rotatable Bonds: 5

Polar Surface Area: 84.44

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.52

CX Basic pKa:

CX LogP: 1.42

CX LogD: 1.18

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.86

Np Likeness Score: -0.27

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]

Source

Source(1):

• Scientific Literature