ID: ALA2338792

Max Phase: Preclinical

Molecular Formula: C10H14N2O2

Molecular Weight: 194.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1[nH]nc(C2CCCCC2)cc1O

Standard InChI:  InChI=1S/C10H14N2O2/c13-9-6-8(11-12-10(9)14)7-4-2-1-3-5-7/h6-7H,1-5H2,(H,11,13)(H,12,14)

Standard InChI Key:  VVTXBSWKKUAAHP-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: 194.23

Molecular Weight (Monoisotopic): 194.1055

AlogP: 1.52

#Rotatable Bonds: 1

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: 8.17

CX Basic pKa:

CX LogP: 1.57

CX LogD: 1.50

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.71

Np Likeness Score: -0.56

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