ID: ALA2338788

Max Phase: Preclinical

Molecular Formula: C13H14N2O2

Molecular Weight: 230.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1[nH]nc(CCCc2ccccc2)cc1O

Standard InChI:  InChI=1S/C13H14N2O2/c16-12-9-11(14-15-13(12)17)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,14,16)(H,15,17)

Standard InChI Key:  AYKHZIXAQMKCHB-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: 230.27

Molecular Weight (Monoisotopic): 230.1055

AlogP: 1.65

#Rotatable Bonds: 4

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: 8.19

CX Basic pKa:

CX LogP: 2.18

CX LogD: 2.11

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.84

Np Likeness Score: -0.45

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, 

Source

Source(2):

• Scientific Literature
• BindingDB Database