6-(3,3-dimethylbutyl)-4-hydroxypyridazin-3(2H)-one

ID: ALA2338793

PubChem CID: 71655536

Max Phase: Preclinical

Molecular Formula: C10H16N2O2

Molecular Weight: 196.25

Molecule Type: Small molecule

Names and Identifiers

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

Molfile:  

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
   12.1588  -12.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1588  -12.8522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8641  -13.2567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5735  -12.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5735  -12.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8641  -11.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2847  -13.2618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2865  -11.6202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4458  -11.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7352  -12.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0221  -11.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3177  -12.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0175  -10.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2244  -11.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  4  7  2  0
  5  8  1  0
  1  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  0
 11 13  1  0
 11 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2338793

   6-(3,3-Dimethylbutyl)-1,2-dihydropyridazine-3,4-dione

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

Calculated 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: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

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