ID: ALA2338793

Max Phase: Preclinical

Molecular Formula: C10H16N2O2

Molecular Weight: 196.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)CCc1cc(O)c(=O)[nH]n1

Standard InChI:  InChI=1S/C10H16N2O2/c1-10(2,3)5-4-7-6-8(13)9(14)12-11-7/h6H,4-5H2,1-3H3,(H,11,13)(H,12,14)

Standard InChI Key:  KBRQBXFPFHNKIU-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: 196.25

Molecular Weight (Monoisotopic): 196.1212

AlogP: 1.45

#Rotatable Bonds: 2

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: 8.33

CX Basic pKa:

CX LogP: 1.63

CX LogD: 1.59

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.75

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